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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:05:40 UTC

Update Date

2021-09-26 23:10:15 UTC

HMDB ID

HMDB0255454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(1-Naphthyl)ethylenediamine

Description

1-(1-Naphthyl)ethylenediamine belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on 1-(1-Naphthyl)ethylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(1-naphthyl)ethylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(1-Naphthyl)ethylenediamine 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

HMDB0255454
     RDKit          3D
1-(1-Naphthyl)ethylenediamine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.9478    0.5580   -0.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.2187   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.4978    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.5924    1.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.2482   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -1.4142   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -2.1284   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -1.6956   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.5293   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -0.0899    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.0629    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.7710    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.3402    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.1762    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -0.0441   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    0.5584    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -1.1797   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3313   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    1.4797   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    1.5150    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    0.1097    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -1.8369   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.0520   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -2.2751   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.6824   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.4260    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.7062    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.9326    1.0492 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END


  Mrv1652309112117052D          

 14 15  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255454

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(N)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,13-14H2

> <INCHI_KEY>
ZCUQOPGIJRGJDA-UHFFFAOYSA-N

> <FORMULA>
C12H14N2

> <MOLECULAR_WEIGHT>
186.258

> <EXACT_MASS>
186.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.38106019927624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(naphthalen-1-yl)ethane-1,2-diamine

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.35127427

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.209593517090171

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
58.6016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(naphthalen-1-yl)ethane-1,2-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255454
     RDKit          3D
1-(1-Naphthyl)ethylenediamine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.9478    0.5580   -0.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.2187   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.4978    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.5924    1.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.2482   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -1.4142   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -2.1284   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -1.6956   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.5293   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -0.0899    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.0629    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.7710    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.3402    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.1762    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -0.0441   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    0.5584    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -1.1797   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3313   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    1.4797   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    1.5150    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    0.1097    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -1.8369   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.0520   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -2.2751   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.6824   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.4260    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.7062    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.9326    1.0492 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0255454
HETATM    1  N1  UNL     1      -3.948   0.558  -0.246  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.745  -0.219  -0.561  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.543   0.498   0.009  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.737   0.592   1.436  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.310  -0.248  -0.344  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.393  -1.414  -1.072  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.746  -2.128  -1.414  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.999  -1.696  -1.036  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.090  -0.529  -0.308  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.351  -0.090   0.074  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.482   1.063   0.798  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.351   1.771   1.136  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.098   1.340   0.760  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.951   0.176   0.028  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.753  -0.044  -0.591  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.069   0.558   0.805  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.851  -1.180  -0.020  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.693  -0.331  -1.661  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.478   1.480  -0.487  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.035   1.515   1.760  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.027   0.110   1.996  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.344  -1.837  -1.416  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.643  -3.052  -1.993  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.885  -2.275  -1.317  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.214  -0.682  -0.216  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.471   1.426   1.109  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.428   2.706   1.721  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.219   1.933   1.049  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   17   18
CONECT    3    4    5   19
CONECT    4   20   21
CONECT    5    6    6   14
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   24
CONECT    9   10   10   14
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
END

HMDB0255454
     RDKit          3D
1-(1-Naphthyl)ethylenediamine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.9478    0.5580   -0.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.2187   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.4978    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.5924    1.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.2482   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -1.4142   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -2.1284   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -1.6956   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.5293   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -0.0899    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.0629    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.7710    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.3402    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.1762    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -0.0441   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    0.5584    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -1.1797   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3313   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    1.4797   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    1.5150    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    0.1097    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -1.8369   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.0520   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -2.2751   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.6824   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.4260    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.7062    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.9326    1.0492 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄N₂

Average Molecular Weight

186.258

Monoisotopic Molecular Weight

186.115698459

IUPAC Name

1-(naphthalen-1-yl)ethane-1,2-diamine

Traditional Name

1-(naphthalen-1-yl)ethane-1,2-diamine

CAS Registry Number

Not Available

SMILES

NCC(N)C1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C12H14N2/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,13-14H2

InChI Key

ZCUQOPGIJRGJDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Aralkylamine
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.17	ALOGPS
logP	1.35	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	9.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.6 m³·mol⁻¹	ChemAxon
Polarizability	21.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	176.428	30932474
DeepCCS	[M+Na]+	151.966	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(1-Naphthyl)ethylenediamine	NCC(N)C1=CC=CC2=CC=CC=C12	2468.4	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine	NCC(N)C1=CC=CC2=CC=CC=C12	1796.1	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine	NCC(N)C1=CC=CC2=CC=CC=C12	1862.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(1-Naphthyl)ethylenediamine,1TMS,isomer #1	C[Si](C)(C)NCC(N)C1=CC=CC2=CC=CC=C12	1882.7	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,1TMS,isomer #1	C[Si](C)(C)NCC(N)C1=CC=CC2=CC=CC=C12	1984.5	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,1TMS,isomer #1	C[Si](C)(C)NCC(N)C1=CC=CC2=CC=CC=C12	2735.7	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,1TMS,isomer #2	C[Si](C)(C)NC(CN)C1=CC=CC2=CC=CC=C12	1826.9	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,1TMS,isomer #2	C[Si](C)(C)NC(CN)C1=CC=CC2=CC=CC=C12	1855.7	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,1TMS,isomer #2	C[Si](C)(C)NC(CN)C1=CC=CC2=CC=CC=C12	2839.2	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #1	C[Si](C)(C)NCC(N[Si](C)(C)C)C1=CC=CC2=CC=CC=C12	1929.9	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #1	C[Si](C)(C)NCC(N[Si](C)(C)C)C1=CC=CC2=CC=CC=C12	2044.8	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #1	C[Si](C)(C)NCC(N[Si](C)(C)C)C1=CC=CC2=CC=CC=C12	2473.3	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #2	C[Si](C)(C)N(CC(N)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2097.8	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #2	C[Si](C)(C)N(CC(N)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2297.4	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #2	C[Si](C)(C)N(CC(N)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2596.6	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #3	C[Si](C)(C)N(C(CN)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2017.7	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #3	C[Si](C)(C)N(C(CN)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2132.4	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TMS,isomer #3	C[Si](C)(C)N(C(CN)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C	2604.4	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,3TMS,isomer #1	C[Si](C)(C)NC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC2=CC=CC=C12	2153.2	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,3TMS,isomer #1	C[Si](C)(C)NC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC2=CC=CC=C12	2320.5	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,3TMS,isomer #1	C[Si](C)(C)NC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC2=CC=CC=C12	2432.1	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,3TMS,isomer #2	C[Si](C)(C)NCC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2075.6	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,3TMS,isomer #2	C[Si](C)(C)NCC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2256.9	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,3TMS,isomer #2	C[Si](C)(C)NCC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2436.9	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,4TMS,isomer #1	C[Si](C)(C)N(CC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2337.4	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,4TMS,isomer #1	C[Si](C)(C)N(CC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2484.4	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,4TMS,isomer #1	C[Si](C)(C)N(CC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2384.4	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(N)C1=CC=CC2=CC=CC=C12	2106.7	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(N)C1=CC=CC2=CC=CC=C12	2205.4	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(N)C1=CC=CC2=CC=CC=C12	2811.2	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN)C1=CC=CC2=CC=CC=C12	2066.3	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN)C1=CC=CC2=CC=CC=C12	2115.1	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN)C1=CC=CC2=CC=CC=C12	2895.5	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(N[Si](C)(C)C(C)(C)C)C1=CC=CC2=CC=CC=C12	2371.7	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(N[Si](C)(C)C(C)(C)C)C1=CC=CC2=CC=CC=C12	2493.2	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(N[Si](C)(C)C(C)(C)C)C1=CC=CC2=CC=CC=C12	2678.0	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(N)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2561.9	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(N)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2632.6	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(N)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2712.9	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CN)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2500.5	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CN)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2526.1	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CN)C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2704.8	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=CC=CC=C12	2813.8	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=CC=CC=C12	2903.4	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC2=CC=CC=C12	2721.3	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2741.8	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2867.0	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2718.7	Standard polar	33892256
1-(1-Naphthyl)ethylenediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3216.5	Semi standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3182.7	Standard non polar	33892256
1-(1-Naphthyl)ethylenediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(C1=CC=CC2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1-Naphthyl)ethylenediamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-56dac9fa013674f33fb0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1-Naphthyl)ethylenediamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11190333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18628469

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 1-(1-Naphthyl)ethylenediamine (HMDB0255454)

MOL for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

3D MOL for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

3D SDF for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

3D-SDF for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

PDB for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

3D PDB for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

SMILES for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

INCHI for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

Structure for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

3D Structure for HMDB0255454 (1-(1-Naphthyl)ethylenediamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra