Hmdb loader

Showing metabocard for 4,4'-Diaminodibutylamine (HMDB0031506)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:44 UTC
Update Date2023-02-21 17:20:42 UTC
HMDB IDHMDB0031506
Secondary Accession Numbers
  • HMDB31506
Metabolite Identification
Common Name4,4'-Diaminodibutylamine
Description4,4'-Diaminodibutylamine, also known as homospermidine or 1,6,11-triazaundecane, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 4,4'-Diaminodibutylamine exists in all living organisms, ranging from bacteria to humans. 4,4'-Diaminodibutylamine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and soy beans (Glycine max). This could make 4,4'-diaminodibutylamine a potential biomarker for the consumption of these foods. 4,4'-Diaminodibutylamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 4,4'-Diaminodibutylamine.
Structure
Data?1677000042
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031506 (4,4'-Diaminodibutylamine)


  Mrv0541 05061305582D          

 11 10  0  0  0  0            999 V2000
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031506 (4,4'-Diaminodibutylamine)

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

3D SDF for HMDB0031506 (4,4'-Diaminodibutylamine)


  Mrv0541 05061305582D          

 11 10  0  0  0  0            999 V2000
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031506

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2

> <INCHI_KEY>
UODZHRGDSPLRMD-UHFFFAOYSA-N

> <FORMULA>
C8H21N3

> <MOLECULAR_WEIGHT>
159.2724

> <EXACT_MASS>
159.173547687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.6475935319854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-aminobutyl)amine

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.6322012690000002

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.942919100488291

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
49.61299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homospermidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031506 (4,4'-Diaminodibutylamine)

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

PDB for HMDB0031506 (4,4'-Diaminodibutylamine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.956  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.289  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.623  -3.437   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.286  -3.437   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       9.955  -2.667   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0031506 (4,4'-Diaminodibutylamine)

COMPND    HMDB0031506
HETATM    1  N1  UNL     1       4.291   0.718  -0.782  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.848  -0.629  -0.516  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.148  -0.656   0.834  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.956   0.272   0.821  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.945  -0.111  -0.211  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.197   0.737  -0.255  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.080   0.695   0.855  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.849  -0.570   1.034  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.735  -0.910  -0.141  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.751   0.180  -0.390  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.626   0.448   0.657  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.462   1.285  -1.063  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.662   1.166   0.106  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.192  -0.996  -1.330  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.719  -1.325  -0.511  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.727  -1.698   0.968  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.848  -0.428   1.647  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.331   1.317   0.662  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.523   0.201   1.864  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.720  -1.183  -0.113  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.445   0.012  -1.217  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.107   1.710  -0.469  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.564   0.901   1.829  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.808   1.547   0.728  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.136  -1.379   1.254  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.550  -0.399   1.902  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.283  -1.860   0.124  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.157  -1.155  -1.049  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.347  -0.094  -1.306  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.193   1.101  -0.700  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.910  -0.307   1.285  1.00  0.00           H  
HETATM   32  H21 UNL     1      -4.736   1.411   0.987  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32
END
Download

SMILES for HMDB0031506 (4,4'-Diaminodibutylamine)

NCCCCNCCCCN
Download

INCHI for HMDB0031506 (4,4'-Diaminodibutylamine)

InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,6,11-TriazaundecaneChEBI
Bis(4-aminobutyl)amineChEBI
HomospermidineChEBI
N-(4-Aminobutyl)-1,4-butanediamineChEBI
1,9-diamino-5-AzanonaneHMDB
N-(4-Aminobutyl)-1,4-butanediamine, 9ciHMDB
N-(4-Aminobutyl)butane-1,4-diamineHMDB
Sym-homospermidineHMDB
Chemical FormulaC8H21N3
Average Molecular Weight159.2724
Monoisotopic Molecular Weight159.173547687
IUPAC Namebis(4-aminobutyl)amine
Traditional Namehomospermidine
CAS Registry Number4427-76-3
SMILES
NCCCCNCCCCN
InChI Identifier
InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
InChI KeyUODZHRGDSPLRMD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility977400 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.8 g/LALOGPS
logP-0.12ALOGPS
logP-0.63ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)10.94ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.61 m³·mol⁻¹ChemAxon
Polarizability20.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.73331661259
DarkChem[M-H]-133.09231661259
DeepCCS[M+H]+139.10230932474
DeepCCS[M-H]-136.44430932474
DeepCCS[M-2H]-172.81330932474
DeepCCS[M+Na]+147.98530932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-139.532859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-143.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,4'-DiaminodibutylamineNCCCCNCCCCN2143.9Standard polar33892256
4,4'-DiaminodibutylamineNCCCCNCCCCN1508.9Standard non polar33892256
4,4'-DiaminodibutylamineNCCCCNCCCCN1413.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4,4'-Diaminodibutylamine,1TMS,isomer #1C[Si](C)(C)NCCCCNCCCCN1729.2Semi standard non polar33892256
4,4'-Diaminodibutylamine,1TMS,isomer #1C[Si](C)(C)NCCCCNCCCCN1750.1Standard non polar33892256
4,4'-Diaminodibutylamine,1TMS,isomer #2C[Si](C)(C)N(CCCCN)CCCCN1653.2Semi standard non polar33892256
4,4'-Diaminodibutylamine,1TMS,isomer #2C[Si](C)(C)N(CCCCN)CCCCN1694.1Standard non polar33892256
4,4'-Diaminodibutylamine,2TMS,isomer #1C[Si](C)(C)NCCCCNCCCCN[Si](C)(C)C1896.9Semi standard non polar33892256
4,4'-Diaminodibutylamine,2TMS,isomer #1C[Si](C)(C)NCCCCNCCCCN[Si](C)(C)C2023.7Standard non polar33892256
4,4'-Diaminodibutylamine,2TMS,isomer #2C[Si](C)(C)N(CCCCNCCCCN)[Si](C)(C)C1941.0Semi standard non polar33892256
4,4'-Diaminodibutylamine,2TMS,isomer #2C[Si](C)(C)N(CCCCNCCCCN)[Si](C)(C)C1971.8Standard non polar33892256
4,4'-Diaminodibutylamine,2TMS,isomer #3C[Si](C)(C)NCCCCN(CCCCN)[Si](C)(C)C1827.8Semi standard non polar33892256
4,4'-Diaminodibutylamine,2TMS,isomer #3C[Si](C)(C)NCCCCN(CCCCN)[Si](C)(C)C1910.6Standard non polar33892256
4,4'-Diaminodibutylamine,3TMS,isomer #1C[Si](C)(C)NCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C2075.6Semi standard non polar33892256
4,4'-Diaminodibutylamine,3TMS,isomer #1C[Si](C)(C)NCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C2182.1Standard non polar33892256
4,4'-Diaminodibutylamine,3TMS,isomer #2C[Si](C)(C)NCCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C1918.7Semi standard non polar33892256
4,4'-Diaminodibutylamine,3TMS,isomer #2C[Si](C)(C)NCCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C2136.9Standard non polar33892256
4,4'-Diaminodibutylamine,3TMS,isomer #3C[Si](C)(C)N(CCCCN)CCCCN([Si](C)(C)C)[Si](C)(C)C2046.0Semi standard non polar33892256
4,4'-Diaminodibutylamine,3TMS,isomer #3C[Si](C)(C)N(CCCCN)CCCCN([Si](C)(C)C)[Si](C)(C)C2130.0Standard non polar33892256
4,4'-Diaminodibutylamine,4TMS,isomer #1C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2284.4Semi standard non polar33892256
4,4'-Diaminodibutylamine,4TMS,isomer #1C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2331.5Standard non polar33892256
4,4'-Diaminodibutylamine,4TMS,isomer #2C[Si](C)(C)NCCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2140.1Semi standard non polar33892256
4,4'-Diaminodibutylamine,4TMS,isomer #2C[Si](C)(C)NCCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2300.1Standard non polar33892256
4,4'-Diaminodibutylamine,5TMS,isomer #1C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C2387.9Semi standard non polar33892256
4,4'-Diaminodibutylamine,5TMS,isomer #1C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C2430.9Standard non polar33892256
4,4'-Diaminodibutylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNCCCCN1940.9Semi standard non polar33892256
4,4'-Diaminodibutylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNCCCCN1935.2Standard non polar33892256
4,4'-Diaminodibutylamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN1908.9Semi standard non polar33892256
4,4'-Diaminodibutylamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN1885.9Standard non polar33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNCCCCN[Si](C)(C)C(C)(C)C2344.1Semi standard non polar33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNCCCCN[Si](C)(C)C(C)(C)C2373.8Standard non polar33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)[Si](C)(C)C(C)(C)C2362.4Semi standard non polar33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)[Si](C)(C)C(C)(C)C2347.6Standard non polar33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(CCCCN)[Si](C)(C)C(C)(C)C2312.5Semi standard non polar33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCCN(CCCCN)[Si](C)(C)C(C)(C)C2321.3Standard non polar33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2753.4Semi standard non polar33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2710.4Standard non polar33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2656.6Semi standard non polar33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2672.8Standard non polar33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2709.6Semi standard non polar33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2650.3Standard non polar33892256
4,4'-Diaminodibutylamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3103.3Semi standard non polar33892256
4,4'-Diaminodibutylamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2992.4Standard non polar33892256
4,4'-Diaminodibutylamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3053.9Semi standard non polar33892256
4,4'-Diaminodibutylamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2945.6Standard non polar33892256
4,4'-Diaminodibutylamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3405.7Semi standard non polar33892256
4,4'-Diaminodibutylamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3170.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,4'-Diaminodibutylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-9500000000-01f89febc991aec3cea82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,4'-Diaminodibutylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 10V, Positive-QTOFsplash10-03dl-1900000000-cbef6ecbee5f9d1e8c7c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 20V, Positive-QTOFsplash10-074l-9800000000-159f283a17cf14c8fa3f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 40V, Positive-QTOFsplash10-0abc-9000000000-ad305ccb83d89014abf22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 10V, Negative-QTOFsplash10-0a4i-0900000000-242a52a06096c6c1a4062015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 20V, Negative-QTOFsplash10-0a4i-2900000000-1e64342b9b722878b4732015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 40V, Negative-QTOFsplash10-000l-9100000000-758209dd2e40575fd7022015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 10V, Positive-QTOFsplash10-03di-1900000000-1cb962353671185a89c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 20V, Positive-QTOFsplash10-0ab9-9100000000-5338a6ece7551712acd62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 40V, Positive-QTOFsplash10-05fr-9000000000-65fa864d0192c1ddbc5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 10V, Negative-QTOFsplash10-0a4i-0900000000-906372c86eba039a1a112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 20V, Negative-QTOFsplash10-0a4i-0900000000-906372c86eba039a1a112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 40V, Negative-QTOFsplash10-052f-9400000000-8b259dcf3b9cf15acde42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008097
KNApSAcK IDC00053807
Chemspider ID360
KEGG Compound IDC06366
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound368
PDB IDNot Available
ChEBI ID16554
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1826971
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .