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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:10 UTC

Update Date

2021-09-26 22:54:09 UTC

HMDB ID

HMDB0245593

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,8-Bis(dimethylamino)naphthalene

Description

1,8-Bis(dimethylamino)naphthalene, also known as dman CPD, 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 1,8-Bis(dimethylamino)naphthalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,8-bis(dimethylamino)naphthalene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,8-Bis(dimethylamino)naphthalene 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

HMDB0245593
     RDKit          3D
1,8-Bis(dimethylamino)naphthalene
 34 35  0  0  0  0  0  0  0  0999 V2000
    1.4851   -1.5879   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.8312    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.4409    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    0.5164    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.4425    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    2.7708    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    3.2397    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    2.3529    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    2.8610   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    2.0497   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.7177   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    0.1506   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -1.2514   -0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.9839    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -1.9951   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.9608    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.6226   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -1.6426   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.0225   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -2.5244    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -1.0201    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -1.2203    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.0332    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.4793    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    4.3128    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    3.9538   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    2.4951   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.0146   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -2.8634    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -2.4206    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.3575    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -2.1069   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -3.0291   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -1.4306   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16  4  1  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
M  END

  Mrv1652309112100392D          

 16 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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   -0.0000    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
   -0.7145   -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
    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    0.8250    0.0000 N   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
    1.0934    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245593

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3

> <INCHI_KEY>
GJFNRSDCSTVPCJ-UHFFFAOYSA-N

> <FORMULA>
C14H18N2

> <MOLECULAR_WEIGHT>
214.312

> <EXACT_MASS>
214.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.801527349424724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.1788102899999995

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.312525838092468

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
71.3654

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245593
     RDKit          3D
1,8-Bis(dimethylamino)naphthalene
 34 35  0  0  0  0  0  0  0  0999 V2000
    1.4851   -1.5879   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.8312    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.4409    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    0.5164    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.4425    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    2.7708    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    3.2397    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    2.3529    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    2.8610   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    2.0497   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.7177   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    0.1506   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -1.2514   -0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.9839    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -1.9951   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.9608    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.6226   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -1.6426   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.0225   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -2.5244    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -1.0201    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -1.2203    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.0332    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.4793    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    4.3128    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    3.9538   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    2.4951   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.0146   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -2.8634    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -2.4206    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.3575    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -2.1069   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -3.0291   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -1.4306   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16  4  1  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  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   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.041   2.947   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0245593
HETATM    1  C1  UNL     1       1.485  -1.588  -1.167  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.550  -0.831   0.032  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.174  -1.441   1.210  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.165   0.516   0.113  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.216   1.443   0.237  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.956   2.771   0.252  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.678   3.240   0.146  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.370   2.353   0.025  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.658   2.861  -0.081  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.755   2.050  -0.203  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.521   0.718  -0.215  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.218   0.151  -0.109  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.202  -1.251  -0.065  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.920  -1.984   1.120  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.626  -1.995  -1.249  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.115   0.961   0.009  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.124  -2.623  -1.002  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.558  -1.643  -1.579  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.933  -1.023  -1.945  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.056  -2.524   1.180  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.780  -1.020   2.134  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.269  -1.220   1.219  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.222   1.033   0.320  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.773   3.479   0.348  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.444   4.313   0.155  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.793   3.954  -0.064  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.735   2.495  -0.283  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.321   0.015  -0.307  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.281  -2.863   0.906  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.927  -2.421   1.464  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.567  -1.357   1.964  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.731  -2.107  -1.135  1.00  0.00           H  
HETATM   33  H17 UNL     1      -1.225  -3.029  -1.257  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.419  -1.431  -2.173  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4
CONECT    3   20   21   22
CONECT    4    5    5   16
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   16
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   28
CONECT   12   13   16   16
CONECT   13   14   15
CONECT   14   29   30   31
CONECT   15   32   33   34
END

HMDB0245593
     RDKit          3D
1,8-Bis(dimethylamino)naphthalene
 34 35  0  0  0  0  0  0  0  0999 V2000
    1.4851   -1.5879   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.8312    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.4409    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    0.5164    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.4425    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    2.7708    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    3.2397    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    2.3529    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    2.8610   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    2.0497   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.7177   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    0.1506   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -1.2514   -0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.9839    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -1.9951   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.9608    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.6226   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -1.6426   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.0225   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -2.5244    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -1.0201    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -1.2203    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.0332    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.4793    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    4.3128    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    3.9538   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    2.4951   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.0146   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -2.8634    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -2.4206    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.3575    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -2.1069   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -3.0291   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -1.4306   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16  4  1  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DMAN CPD	HMDB
1,8-Bis(dimethylamino)naphthalene	MeSH

Chemical Formula

C₁₄H₁₈N₂

Average Molecular Weight

214.312

Monoisotopic Molecular Weight

214.146998588

IUPAC Name

N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine

Traditional Name

N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C

InChI Identifier

InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3

InChI Key

GJFNRSDCSTVPCJ-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
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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)

Source

Exogenous

Exogenous (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	3.85	ALOGPS
logP	3.18	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	5.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.37 m³·mol⁻¹	ChemAxon
Polarizability	24.8 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]+	152.328	30932474
DeepCCS	[M-H]-	149.933	30932474
DeepCCS	[M-2H]-	183.071	30932474
DeepCCS	[M+Na]+	158.379	30932474
AllCCS	[M+H]+	146.4	32859911
AllCCS	[M+H-H2O]+	142.3	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.3	32859911
AllCCS	[M-H]-	154.2	32859911
AllCCS	[M+Na-2H]-	154.4	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,8-Bis(dimethylamino)naphthalene	CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C	2470.2	Standard polar	33892256
1,8-Bis(dimethylamino)naphthalene	CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C	1754.9	Standard non polar	33892256
1,8-Bis(dimethylamino)naphthalene	CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C	1826.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Bis(dimethylamino)naphthalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3960000000-d91b423409cf9791178b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Bis(dimethylamino)naphthalene 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 - 1,8-Bis(dimethylamino)naphthalene 10V, Positive-QTOF	splash10-014i-0090000000-ba49889b38c7c14c2154	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Bis(dimethylamino)naphthalene 20V, Positive-QTOF	splash10-014i-0090000000-357d910da67876a50260	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Bis(dimethylamino)naphthalene 40V, Positive-QTOF	splash10-0096-2910000000-4133fa5b10df680a40a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Bis(dimethylamino)naphthalene 10V, Negative-QTOF	splash10-03di-0090000000-f860ea6d92672414c56b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Bis(dimethylamino)naphthalene 20V, Negative-QTOF	splash10-03di-0390000000-5343e2c43e984dec2ee3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Bis(dimethylamino)naphthalene 40V, Negative-QTOF	splash10-0udi-0900000000-a67e6f6a9747da930217	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

80012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,8-Bis(dimethylamino)naphthalene

METLIN ID

Not Available

PubChem Compound

88675

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 1,8-Bis(dimethylamino)naphthalene (HMDB0245593)

MOL for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

3D MOL for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

3D SDF for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

3D-SDF for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

PDB for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

3D PDB for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

SMILES for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

INCHI for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

Structure for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

3D Structure for HMDB0245593 (1,8-Bis(dimethylamino)naphthalene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra