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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:15:35 UTC

Update Date

2021-09-26 22:51:32 UTC

HMDB ID

HMDB0244065

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N'-Diphenylethylenediamine

Description

N,N'-Diphenylethylenediamine, also known as ethylenedianiline, belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. Based on a literature review a small amount of articles have been published on N,N'-Diphenylethylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n'-diphenylethylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N'-Diphenylethylenediamine 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

HMDB0244065
     RDKit          3D
N,N'-Diphenylethylenediamine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4514    1.5812    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.0461   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    0.0447   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.4718   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -1.5123   -1.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -1.9962   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -0.8998   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -1.2907    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.3648    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.6618    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    0.2075    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    1.4616    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.8123   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    0.9024   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.0590    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0711    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    2.3697    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.4536   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.3355   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.9776   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -2.8572   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -2.2839    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.0356   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.7866   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -2.2260    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.6570    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706   -0.0578    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    2.1821    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    2.7918   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1567   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.2806    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    1.4842    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
  4 15  1  0
 15 16  2  0
 16  1  1  0
 14  9  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

  Mrv1652309102123152D          

 16 17  0  0  0  0            999 V2000
   -1.4289   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -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 N   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244065

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CNC1=CC=CC=C1)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

> <INCHI_KEY>
NOUUUQMKVOUUNR-UHFFFAOYSA-N

> <FORMULA>
C14H16N2

> <MOLECULAR_WEIGHT>
212.296

> <EXACT_MASS>
212.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.223222535869276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1,N2-diphenylethane-1,2-diamine

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.7205229433333336

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.933749420087739

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
70.53460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylethylenediamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244065
     RDKit          3D
N,N'-Diphenylethylenediamine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4514    1.5812    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.0461   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    0.0447   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.4718   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -1.5123   -1.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -1.9962   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -0.8998   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -1.2907    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.3648    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.6618    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    0.2075    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    1.4616    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.8123   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    0.9024   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.0590    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0711    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    2.3697    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.4536   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.3355   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.9776   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -2.8572   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -2.2839    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.0356   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.7866   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -2.2260    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.6570    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706   -0.0578    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    2.1821    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    2.7918   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1567   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.2806    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    1.4842    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
  4 15  1  0
 15 16  2  0
 16  1  1  0
 14  9  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0244065
HETATM    1  C1  UNL     1       4.451   1.581   0.300  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.562   1.046  -0.964  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.710   0.045  -1.377  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.709  -0.472  -0.554  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.881  -1.512  -1.047  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.689  -1.996  -0.397  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.352  -0.900  -0.431  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.581  -1.291   0.203  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.652  -0.365   0.249  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.869  -0.662   0.842  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.921   0.207   0.903  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.755   1.462   0.337  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.574   1.812  -0.263  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.539   0.902  -0.302  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.606   0.059   0.689  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.464   1.071   1.110  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.127   2.370   0.615  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.345   1.454  -1.601  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.848  -0.336  -2.384  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.148  -1.978  -1.961  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.299  -2.857  -0.975  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.888  -2.284   0.668  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.022   0.036  -0.013  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.619  -0.787  -1.529  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.698  -2.226   0.623  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.952  -1.657   1.273  1.00  0.00           H  
HETATM   27  H11 UNL     1      -5.871  -0.058   1.379  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.557   2.182   0.360  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.454   2.792  -0.701  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.600   1.157  -0.769  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.874  -0.281   1.392  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.367   1.484   2.108  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   15
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
CONECT   15   16   16   31
CONECT   16   32
END

HMDB0244065
     RDKit          3D
N,N'-Diphenylethylenediamine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4514    1.5812    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.0461   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    0.0447   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.4718   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -1.5123   -1.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -1.9962   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -0.8998   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -1.2907    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.3648    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.6618    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    0.2075    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    1.4616    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.8123   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    0.9024   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.0590    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0711    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    2.3697    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.4536   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.3355   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.9776   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -2.8572   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -2.2839    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.0356   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.7866   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -2.2260    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.6570    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706   -0.0578    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    2.1821    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    2.7918   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1567   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.2806    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    1.4842    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
  4 15  1  0
 15 16  2  0
 16  1  1  0
 14  9  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Diphenylethylenediamine	HMDB
Ethylenedianiline	HMDB

Chemical Formula

C₁₄H₁₆N₂

Average Molecular Weight

212.296

Monoisotopic Molecular Weight

212.131348523

IUPAC Name

N1,N2-diphenylethane-1,2-diamine

Traditional Name

diphenylethylenediamine

CAS Registry Number

Not Available

SMILES

C(CNC1=CC=CC=C1)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H16N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

InChI Key

NOUUUQMKVOUUNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Phenylalkylamines

Alternative Parents

Substituents

Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Secondary amine
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	3.34	ALOGPS
logP	2.72	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	4.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	24.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.53 m³·mol⁻¹	ChemAxon
Polarizability	25.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.841	30932474
DeepCCS	[M-H]-	145.483	30932474
DeepCCS	[M-2H]-	179.373	30932474
DeepCCS	[M+Na]+	154.196	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.3	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	154.4	32859911
AllCCS	[M+HCOO]-	154.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Diphenylethylenediamine	C(CNC1=CC=CC=C1)NC1=CC=CC=C1	2753.7	Standard polar	33892256
N,N'-Diphenylethylenediamine	C(CNC1=CC=CC=C1)NC1=CC=CC=C1	1909.3	Standard non polar	33892256
N,N'-Diphenylethylenediamine	C(CNC1=CC=CC=C1)NC1=CC=CC=C1	2071.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Diphenylethylenediamine,1TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=CC=C1)C1=CC=CC=C1	2126.4	Semi standard non polar	33892256
N,N'-Diphenylethylenediamine,1TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=CC=C1)C1=CC=CC=C1	2124.3	Standard non polar	33892256
N,N'-Diphenylethylenediamine,1TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=CC=C1)C1=CC=CC=C1	2622.5	Standard polar	33892256
N,N'-Diphenylethylenediamine,2TMS,isomer #1	C[Si](C)(C)N(CCN(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1	2057.6	Semi standard non polar	33892256
N,N'-Diphenylethylenediamine,2TMS,isomer #1	C[Si](C)(C)N(CCN(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1	2211.3	Standard non polar	33892256
N,N'-Diphenylethylenediamine,2TMS,isomer #1	C[Si](C)(C)N(CCN(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1	2392.4	Standard polar	33892256
N,N'-Diphenylethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=CC=C1)C1=CC=CC=C1	2331.9	Semi standard non polar	33892256
N,N'-Diphenylethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=CC=C1)C1=CC=CC=C1	2304.2	Standard non polar	33892256
N,N'-Diphenylethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=CC=C1)C1=CC=CC=C1	2746.7	Standard polar	33892256
N,N'-Diphenylethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2505.0	Semi standard non polar	33892256
N,N'-Diphenylethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2575.7	Standard non polar	33892256
N,N'-Diphenylethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2620.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diphenylethylenediamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-7930000000-842a48e4e9888da09891	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Diphenylethylenediamine 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,N'-Diphenylethylenediamine 10V, Positive-QTOF	splash10-03k9-0490000000-831e923c26d4592dcb66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diphenylethylenediamine 20V, Positive-QTOF	splash10-00di-3920000000-c757de13b458c78ea31d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diphenylethylenediamine 40V, Positive-QTOF	splash10-0006-9100000000-be3575883cda9fb2f499	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diphenylethylenediamine 10V, Negative-QTOF	splash10-03di-0090000000-7227960d7544d0b949bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diphenylethylenediamine 20V, Negative-QTOF	splash10-0296-9670000000-f94ece3042607f5b3705	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Diphenylethylenediamine 40V, Negative-QTOF	splash10-0006-9200000000-f0ba72d3448f53e4c885	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

60747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67422

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,N'-Diphenylethylenediamine (HMDB0244065)

MOL for HMDB0244065 (N,N'-Diphenylethylenediamine)

3D MOL for HMDB0244065 (N,N'-Diphenylethylenediamine)

3D SDF for HMDB0244065 (N,N'-Diphenylethylenediamine)

3D-SDF for HMDB0244065 (N,N'-Diphenylethylenediamine)

PDB for HMDB0244065 (N,N'-Diphenylethylenediamine)

3D PDB for HMDB0244065 (N,N'-Diphenylethylenediamine)

SMILES for HMDB0244065 (N,N'-Diphenylethylenediamine)

INCHI for HMDB0244065 (N,N'-Diphenylethylenediamine)

Structure for HMDB0244065 (N,N'-Diphenylethylenediamine)

3D Structure for HMDB0244065 (N,N'-Diphenylethylenediamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra