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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:45:24 UTC

Update Date

2021-09-26 22:52:27 UTC

HMDB ID

HMDB0244609

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide

Description

N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide, also known as N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]ethanimidate, belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide is a drug. Based on a literature review very few articles have been published on N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244609
     RDKit          3D
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide
 33 32  0  0  0  0  0  0  0  0999 V2000
   -6.1560   -0.4044    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    0.3739    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.5088    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.0438   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    0.8286    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    0.2794   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -0.9738   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.2442   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3470   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -0.5987   -0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.3365    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.0782   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    0.9778    0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698   -1.1703    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -0.8566   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9959    0.3054    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -0.9494   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.7770   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    1.0874    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.0702   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.0402   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.2165    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -2.3138   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -1.0770   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.4538    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.7226   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.5688   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3783   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.1862    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974    0.1896   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982   -0.9497   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    1.1619    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.8659   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
M  END


  Mrv1652305261721122D          

 13 12  0  0  0  0            999 V2000
    1.7606    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    1.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    1.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244609

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCNCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N4O/c1-8(13)12-7-6-11-5-4-10-3-2-9/h10-11H,2-7,9H2,1H3,(H,12,13)

> <INCHI_KEY>
GMXQUOKWLVCFEG-UHFFFAOYSA-N

> <FORMULA>
C8H20N4O

> <MOLECULAR_WEIGHT>
188.275

> <EXACT_MASS>
188.16371128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.25804655812653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-2.332402901000001

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.399531966908807

> <JCHEM_PKA_STRONGEST_BASIC>
9.555018103119698

> <JCHEM_POLAR_SURFACE_AREA>
79.18

> <JCHEM_REFRACTIVITY>
52.761199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244609
     RDKit          3D
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide
 33 32  0  0  0  0  0  0  0  0999 V2000
   -6.1560   -0.4044    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    0.3739    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.5088    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.0438   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    0.8286    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    0.2794   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -0.9738   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.2442   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3470   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -0.5987   -0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.3365    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.0782   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    0.9778    0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698   -1.1703    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -0.8566   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9959    0.3054    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -0.9494   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.7770   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    1.0874    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.0702   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.0402   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.2165    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -2.3138   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -1.0770   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.4538    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.7226   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.5688   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3783   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.1862    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974    0.1896   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982   -0.9497   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    1.1619    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.8659   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HEADER    PROTEIN                                 26-MAY-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-17         0                                  
HETATM    1  C   UNK     0       3.287   3.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.623   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.289   3.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.288   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.622   3.438   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      13.957   3.438   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       5.954   3.438   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       9.955   2.667   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.619   4.977   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    1   11                                                       
CONECT    8    2                                                            
CONECT    9    3    5                                                       
CONECT   10    4    6                                                       
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0244609
HETATM    1  C1  UNL     1      -6.156  -0.404   0.619  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.915   0.374   0.591  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.893   1.509   1.166  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.711  -0.044  -0.044  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.560   0.829   0.004  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.381   0.279  -0.691  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.873  -0.974  -0.220  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.469  -1.244  -0.711  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.463  -0.347  -0.051  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.805  -0.599  -0.538  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.733   0.337   0.133  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.120   0.078  -0.389  1.00  0.00           C  
HETATM   13  N4  UNL     1       6.082   0.978   0.236  1.00  0.00           N  
HETATM   14  H1  UNL     1      -6.070  -1.170   1.425  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.399  -0.857  -0.359  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.996   0.305   0.870  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.609  -0.949  -0.548  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.878   1.777  -0.485  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.341   1.087   1.075  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.703   0.070  -1.777  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.610   1.040  -0.812  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.053  -1.217   0.744  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.666  -2.314  -0.533  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.465  -1.077  -1.789  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.447  -0.454   1.058  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.250   0.723  -0.234  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.135  -1.569  -0.256  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.390   1.378  -0.044  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.680   0.186   1.236  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.097   0.190  -1.490  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.398  -0.950  -0.049  1.00  0.00           H  
HETATM   32  H19 UNL     1       5.838   1.162   1.216  1.00  0.00           H  
HETATM   33  H20 UNL     1       6.108   1.866  -0.325  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   32   33
END

HMDB0244609
     RDKit          3D
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide
 33 32  0  0  0  0  0  0  0  0999 V2000
   -6.1560   -0.4044    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    0.3739    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.5088    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.0438   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    0.8286    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    0.2794   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -0.9738   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.2442   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3470   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -0.5987   -0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.3365    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.0782   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    0.9778    0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698   -1.1703    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -0.8566   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9959    0.3054    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -0.9494   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.7770   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    1.0874    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.0702   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.0402   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.2165    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -2.3138   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -1.0770   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.4538    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.7226   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.5688   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3783   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.1862    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974    0.1896   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982   -0.9497   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    1.1619    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.8659   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]ethanimidate	HMDB

Chemical Formula

C₈H₂₀N₄O

Average Molecular Weight

188.275

Monoisotopic Molecular Weight

188.16371128

IUPAC Name

N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide

Traditional Name

N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCCNCCNCCN

InChI Identifier

InChI=1S/C8H20N4O/c1-8(13)12-7-6-11-5-4-10-3-2-9/h10-11H,2-7,9H2,1H3,(H,12,13)

InChI Key

GMXQUOKWLVCFEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary aliphatic amine
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-2.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	16.4	ChemAxon
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	79.18 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	52.76 m³·mol⁻¹	ChemAxon
Polarizability	22.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.459	30932474
DeepCCS	[M-H]-	137.534	30932474
DeepCCS	[M-2H]-	174.172	30932474
DeepCCS	[M+Na]+	149.709	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide	CC(=O)NCCNCCNCCN	2790.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide	CC(=O)NCCNCCNCCN	1905.3	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide	CC(=O)NCCNCCNCCN	1857.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #1	CC(=O)NCCNCCNCCN[Si](C)(C)C	2053.2	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #1	CC(=O)NCCNCCNCCN[Si](C)(C)C	1870.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #1	CC(=O)NCCNCCNCCN[Si](C)(C)C	3237.3	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #2	CC(=O)N(CCNCCNCCN)[Si](C)(C)C	1935.1	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #2	CC(=O)N(CCNCCNCCN)[Si](C)(C)C	1885.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #2	CC(=O)N(CCNCCNCCN)[Si](C)(C)C	3445.2	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #3	CC(=O)NCCN(CCNCCN)[Si](C)(C)C	2022.8	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #3	CC(=O)NCCN(CCNCCN)[Si](C)(C)C	1878.4	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #3	CC(=O)NCCN(CCNCCN)[Si](C)(C)C	3491.0	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #4	CC(=O)NCCNCCN(CCN)[Si](C)(C)C	1985.9	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #4	CC(=O)NCCNCCN(CCN)[Si](C)(C)C	1923.5	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TMS,isomer #4	CC(=O)NCCNCCN(CCN)[Si](C)(C)C	3300.2	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #1	CC(=O)N(CCNCCNCCN[Si](C)(C)C)[Si](C)(C)C	2022.9	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #1	CC(=O)N(CCNCCNCCN[Si](C)(C)C)[Si](C)(C)C	2082.4	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #1	CC(=O)N(CCNCCNCCN[Si](C)(C)C)[Si](C)(C)C	2702.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #2	CC(=O)NCCN(CCNCCN[Si](C)(C)C)[Si](C)(C)C	2108.0	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #2	CC(=O)NCCN(CCNCCN[Si](C)(C)C)[Si](C)(C)C	2120.6	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #2	CC(=O)NCCN(CCNCCN[Si](C)(C)C)[Si](C)(C)C	2822.2	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #3	CC(=O)NCCNCCN(CCN[Si](C)(C)C)[Si](C)(C)C	2101.8	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #3	CC(=O)NCCNCCN(CCN[Si](C)(C)C)[Si](C)(C)C	2125.9	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #3	CC(=O)NCCNCCN(CCN[Si](C)(C)C)[Si](C)(C)C	2833.6	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #4	CC(=O)NCCNCCNCCN([Si](C)(C)C)[Si](C)(C)C	2203.3	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #4	CC(=O)NCCNCCNCCN([Si](C)(C)C)[Si](C)(C)C	2121.3	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #4	CC(=O)NCCNCCNCCN([Si](C)(C)C)[Si](C)(C)C	2908.9	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #5	CC(=O)N(CCN(CCNCCN)[Si](C)(C)C)[Si](C)(C)C	1964.8	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #5	CC(=O)N(CCN(CCNCCN)[Si](C)(C)C)[Si](C)(C)C	2074.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #5	CC(=O)N(CCN(CCNCCN)[Si](C)(C)C)[Si](C)(C)C	3153.1	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #6	CC(=O)N(CCNCCN(CCN)[Si](C)(C)C)[Si](C)(C)C	1928.7	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #6	CC(=O)N(CCNCCN(CCN)[Si](C)(C)C)[Si](C)(C)C	2164.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #6	CC(=O)N(CCNCCN(CCN)[Si](C)(C)C)[Si](C)(C)C	2974.8	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #7	CC(=O)NCCN(CCN(CCN)[Si](C)(C)C)[Si](C)(C)C	2052.0	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #7	CC(=O)NCCN(CCN(CCN)[Si](C)(C)C)[Si](C)(C)C	2135.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TMS,isomer #7	CC(=O)NCCN(CCN(CCN)[Si](C)(C)C)[Si](C)(C)C	3065.6	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #1	CC(=O)N(CCN(CCNCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2043.9	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #1	CC(=O)N(CCN(CCNCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2255.9	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #1	CC(=O)N(CCN(CCNCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2455.5	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #2	CC(=O)N(CCNCCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2057.4	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #2	CC(=O)N(CCNCCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2342.8	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #2	CC(=O)N(CCNCCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2455.0	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #3	CC(=O)N(CCNCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2139.3	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #3	CC(=O)N(CCNCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2295.6	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #3	CC(=O)N(CCNCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2469.2	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #4	CC(=O)NCCN(CCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2182.5	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #4	CC(=O)NCCN(CCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2325.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #4	CC(=O)NCCN(CCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2582.8	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #5	CC(=O)NCCN(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2240.7	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #5	CC(=O)NCCN(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2339.6	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #5	CC(=O)NCCN(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2591.6	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #6	CC(=O)NCCNCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2247.3	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #6	CC(=O)NCCNCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2282.6	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #6	CC(=O)NCCNCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2596.8	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #7	CC(=O)N(CCN(CCN(CCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2046.4	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #7	CC(=O)N(CCN(CCN(CCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2287.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TMS,isomer #7	CC(=O)N(CCN(CCN(CCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2789.2	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #1	CC(=O)N(CCN(CCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2185.4	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #1	CC(=O)N(CCN(CCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2421.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #1	CC(=O)N(CCN(CCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2350.8	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #2	CC(=O)N(CCN(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2243.1	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #2	CC(=O)N(CCN(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2458.9	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #2	CC(=O)N(CCN(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2339.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #3	CC(=O)N(CCNCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2255.3	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #3	CC(=O)N(CCNCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2457.2	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #3	CC(=O)N(CCNCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2338.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #4	CC(=O)NCCN(CCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2351.4	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #4	CC(=O)NCCN(CCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2458.2	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TMS,isomer #4	CC(=O)NCCN(CCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2449.0	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,5TMS,isomer #1	CC(=O)N(CCN(CCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2379.9	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,5TMS,isomer #1	CC(=O)N(CCN(CCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2529.4	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,5TMS,isomer #1	CC(=O)N(CCN(CCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2257.1	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #1	CC(=O)NCCNCCNCCN[Si](C)(C)C(C)(C)C	2269.0	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #1	CC(=O)NCCNCCNCCN[Si](C)(C)C(C)(C)C	2109.6	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #1	CC(=O)NCCNCCNCCN[Si](C)(C)C(C)(C)C	3133.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #2	CC(=O)N(CCNCCNCCN)[Si](C)(C)C(C)(C)C	2136.8	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #2	CC(=O)N(CCNCCNCCN)[Si](C)(C)C(C)(C)C	2120.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #2	CC(=O)N(CCNCCNCCN)[Si](C)(C)C(C)(C)C	3345.6	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #3	CC(=O)NCCN(CCNCCN)[Si](C)(C)C(C)(C)C	2258.7	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #3	CC(=O)NCCN(CCNCCN)[Si](C)(C)C(C)(C)C	2127.8	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #3	CC(=O)NCCN(CCNCCN)[Si](C)(C)C(C)(C)C	3433.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #4	CC(=O)NCCNCCN(CCN)[Si](C)(C)C(C)(C)C	2216.0	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #4	CC(=O)NCCNCCN(CCN)[Si](C)(C)C(C)(C)C	2150.7	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,1TBDMS,isomer #4	CC(=O)NCCNCCN(CCN)[Si](C)(C)C(C)(C)C	3274.0	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #1	CC(=O)N(CCNCCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2451.1	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #1	CC(=O)N(CCNCCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2516.4	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #1	CC(=O)N(CCNCCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2674.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #2	CC(=O)NCCN(CCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2562.1	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #2	CC(=O)NCCN(CCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2555.3	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #2	CC(=O)NCCN(CCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2774.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #3	CC(=O)NCCNCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2575.5	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #3	CC(=O)NCCNCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2531.8	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #3	CC(=O)NCCNCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2787.5	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #4	CC(=O)NCCNCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2609.1	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #4	CC(=O)NCCNCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2518.8	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #4	CC(=O)NCCNCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2828.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #5	CC(=O)N(CCN(CCNCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2446.4	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #5	CC(=O)N(CCN(CCNCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2518.5	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #5	CC(=O)N(CCN(CCNCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.9	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #6	CC(=O)N(CCNCCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2408.0	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #6	CC(=O)N(CCNCCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2569.4	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #6	CC(=O)N(CCNCCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.2	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #7	CC(=O)NCCN(CCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2524.3	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #7	CC(=O)NCCN(CCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2544.3	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,2TBDMS,isomer #7	CC(=O)NCCN(CCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.0	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #1	CC(=O)N(CCN(CCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2738.6	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #1	CC(=O)N(CCN(CCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2847.9	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #1	CC(=O)N(CCN(CCNCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2671.6	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #2	CC(=O)N(CCNCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2761.5	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #2	CC(=O)N(CCNCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2889.7	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #2	CC(=O)N(CCNCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2669.5	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #3	CC(=O)N(CCNCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2820.6	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #3	CC(=O)N(CCNCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2853.5	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #3	CC(=O)N(CCNCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2651.0	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #4	CC(=O)NCCN(CCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2846.1	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #4	CC(=O)NCCN(CCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2873.6	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #4	CC(=O)NCCN(CCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2750.9	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #5	CC(=O)NCCN(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.6	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #5	CC(=O)NCCN(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2896.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #5	CC(=O)NCCN(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2719.7	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #6	CC(=O)NCCNCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.7	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #6	CC(=O)NCCNCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2839.3	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #6	CC(=O)NCCNCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2731.9	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #7	CC(=O)N(CCN(CCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2718.6	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #7	CC(=O)N(CCN(CCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2837.9	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,3TBDMS,isomer #7	CC(=O)N(CCN(CCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2877.1	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #1	CC(=O)N(CCN(CCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.8	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #1	CC(=O)N(CCN(CCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.7	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #1	CC(=O)N(CCN(CCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2720.8	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #2	CC(=O)N(CCN(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3108.3	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #2	CC(=O)N(CCN(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3141.0	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #2	CC(=O)N(CCN(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2672.6	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #3	CC(=O)N(CCNCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.8	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #3	CC(=O)N(CCNCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.6	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #3	CC(=O)N(CCNCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2674.4	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #4	CC(=O)NCCN(CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.2	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #4	CC(=O)NCCN(CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3124.4	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,4TBDMS,isomer #4	CC(=O)NCCN(CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2743.1	Standard polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,5TBDMS,isomer #1	CC(=O)N(CCN(CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.3	Semi standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,5TBDMS,isomer #1	CC(=O)N(CCN(CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.9	Standard non polar	33892256
N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide,5TBDMS,isomer #1	CC(=O)N(CCN(CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-9200000000-dde0c611499bf13496d9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide 10V, Positive-QTOF	splash10-000i-1900000000-7c8815b82968b0a24bb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide 20V, Positive-QTOF	splash10-000i-9200000000-8ee4b2fd8916508e6c06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide 40V, Positive-QTOF	splash10-00du-9000000000-6cda5b6186cce49e2ee7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide 10V, Negative-QTOF	splash10-000i-0900000000-8f6cdc6655411fbb4f55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide 20V, Negative-QTOF	splash10-052r-4900000000-c7a9810bb838ec3f98d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide 40V, Negative-QTOF	splash10-052f-9000000000-e4d29767ebdc8e2b6e5d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBMET01456

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8488911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10313446

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide (HMDB0244609)

MOL for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

3D MOL for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

3D SDF for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

3D-SDF for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

PDB for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

3D PDB for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

SMILES for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

INCHI for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

Structure for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

3D Structure for HMDB0244609 (N-[2-[2-(2-Aminoethylamino)ethylamino]ethyl]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra