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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:15:44 UTC

Update Date

2021-09-26 23:09:05 UTC

HMDB ID

HMDB0254810

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N'-Dibenzhydrylethane-1,2-diamine

Description

N,N'-Dibenzhydrylethane-1,2-diamine, also known as AMN082 (free base), belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on N,N'-Dibenzhydrylethane-1,2-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n'-dibenzhydrylethane-1,2-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N'-Dibenzhydrylethane-1,2-diamine 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

  Mrv1652309112116162D          

 30 33  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   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
   -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 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
    1.4289   -1.6500    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    1.4289   -2.4750    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
    0.0000    0.8250    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
    1.4289    0.8250    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
  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  2  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
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0254810
     RDKit          3D
N,N'-Dibenzhydrylethane-1,2-diamine
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.0914   -3.0906    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -2.1259    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -1.3923    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.6131    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.8446    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.4325    0.9018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.3449    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.7144    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    1.5082    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.7866   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.5099   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.3795   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954    2.0429   -3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    2.8527   -2.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    2.9996   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    2.3312   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -0.4376    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.4065    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -1.5317    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -2.7448    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -2.8044    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -1.6778   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    0.2734   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    1.4102    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.4489   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    2.3343   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    1.2016   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.1691   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -2.5629    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -3.3124    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -3.6591    3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869   -1.9932    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -0.6593    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -1.5209   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.0152    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    1.2753   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.2922   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.2385    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.2618    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    2.3897    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    0.4079   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.7587   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.9517   -4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    3.3664   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679    3.6439   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    2.4491    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    0.5549    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -1.5143    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -3.6474    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -3.7279   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -1.6904   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    1.4553    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    3.3161    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    3.1590   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.1881   -3.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.6856   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -2.7546    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -4.0631    3.3217 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 30  1  1  0
 16 11  1  0
 22 17  1  0
 28 23  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

  Mrv1652309112116162D          

 30 33  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   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
   -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 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
    1.4289   -1.6500    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    1.4289   -2.4750    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
    0.0000    0.8250    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
    1.4289    0.8250    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
  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  2  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
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254810

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-30H,21-22H2

> <INCHI_KEY>
DTZDSNQYNPNCPK-UHFFFAOYSA-N

> <FORMULA>
C28H28N2

> <MOLECULAR_WEIGHT>
392.546

> <EXACT_MASS>
392.22524891

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0161083981534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(diphenylmethyl)({2-[(diphenylmethyl)amino]ethyl})amine

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.460144722666666

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.3849413705914

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
125.20860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(diphenylmethyl)({2-[(diphenylmethyl)amino]ethyl})amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254810
     RDKit          3D
N,N'-Dibenzhydrylethane-1,2-diamine
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.0914   -3.0906    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -2.1259    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -1.3923    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.6131    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.8446    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.4325    0.9018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.3449    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.7144    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    1.5082    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.7866   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.5099   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.3795   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954    2.0429   -3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    2.8527   -2.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    2.9996   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    2.3312   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -0.4376    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.4065    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -1.5317    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -2.7448    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -2.8044    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -1.6778   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    0.2734   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    1.4102    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.4489   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    2.3343   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    1.2016   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.1691   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -2.5629    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -3.3124    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -3.6591    3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869   -1.9932    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -0.6593    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -1.5209   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.0152    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    1.2753   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.2922   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.2385    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.2618    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    2.3897    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    0.4079   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.7587   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.9517   -4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    3.3664   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679    3.6439   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    2.4491    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    0.5549    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -1.5143    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -3.6474    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -3.7279   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -1.6904   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    1.4553    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    3.3161    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    3.1590   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.1881   -3.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.6856   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -2.7546    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -4.0631    3.3217 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 30  1  1  0
 16 11  1  0
 22 17  1  0
 28 23  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  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      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -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  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   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   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   18   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0254810
HETATM    1  C1  UNL     1       5.091  -3.091   2.629  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.615  -2.126   1.771  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.790  -1.392   0.948  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.438  -1.613   0.973  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.514  -0.845   0.101  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.388  -0.433   0.902  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.428   0.345   0.143  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.697   0.714   1.081  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.729   1.508   0.461  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.471   0.787  -0.498  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.548   1.510  -1.162  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.691   1.379  -2.527  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.695   2.043  -3.221  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.578   2.853  -2.550  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.457   3.000  -1.190  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.453   2.331  -0.527  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.065  -0.438   0.135  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.678  -0.406   1.365  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.224  -1.532   1.942  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.174  -2.745   1.300  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.565  -2.804   0.066  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.018  -1.678  -0.512  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.264   0.273  -0.498  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.603   1.410   0.214  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.304   2.449  -0.355  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.672   2.334  -1.679  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.341   1.202  -2.408  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.638   0.169  -1.824  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.907  -2.563   1.815  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.737  -3.312   2.654  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.763  -3.659   3.271  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.687  -1.993   1.793  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.252  -0.659   0.305  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.124  -1.521  -0.683  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.638  -0.015   1.808  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.841   1.275  -0.264  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.011  -0.292  -0.663  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.289   1.239   1.988  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.139  -0.262   1.420  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.315   2.390   0.168  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.767   0.408  -1.267  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.035   0.759  -3.135  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.821   1.952  -4.290  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.361   3.366  -3.110  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.168   3.644  -0.695  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.364   2.449   0.529  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.727   0.555   1.891  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.708  -1.514   2.909  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.588  -3.647   1.716  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.506  -3.728  -0.463  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.537  -1.690  -1.471  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.291   1.455   1.254  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.543   3.316   0.248  1.00  0.00           H  
HETATM   54  H24 UNL     1       5.221   3.159  -2.107  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.667   1.188  -3.445  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.407  -0.686  -2.432  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.863  -2.755   1.855  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.329  -4.063   3.322  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4    4   33
CONECT    4    5   29
CONECT    5    6   23   34
CONECT    6    7   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40
CONECT   10   11   17   41
CONECT   11   12   12   16
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   46
CONECT   17   18   18   22
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   51
CONECT   23   24   24   28
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   56
CONECT   29   30   30   57
CONECT   30   58
END

HMDB0254810
     RDKit          3D
N,N'-Dibenzhydrylethane-1,2-diamine
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.0914   -3.0906    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -2.1259    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -1.3923    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.6131    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.8446    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.4325    0.9018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.3449    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.7144    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    1.5082    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.7866   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.5099   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907    1.3795   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954    2.0429   -3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    2.8527   -2.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    2.9996   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    2.3312   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -0.4376    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.4065    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -1.5317    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -2.7448    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -2.8044    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -1.6778   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    0.2734   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    1.4102    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.4489   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    2.3343   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    1.2016   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.1691   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -2.5629    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -3.3124    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -3.6591    3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869   -1.9932    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -0.6593    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -1.5209   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.0152    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    1.2753   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.2922   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.2385    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.2618    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    2.3897    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    0.4079   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.7587   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.9517   -4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    3.3664   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679    3.6439   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    2.4491    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    0.5549    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -1.5143    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -3.6474    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -3.7279   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -1.6904   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    1.4553    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    3.3161    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    3.1590   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.1881   -3.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.6856   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -2.7546    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -4.0631    3.3217 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 30  1  1  0
 16 11  1  0
 22 17  1  0
 28 23  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Diphenylmethyl)({2-[(diphenylmethyl)amino]ethyl})amine	ChEBI
AMN082 (free base)	ChEBI
N,N'-bis(diphenylmethyl)-1,2-ethanediamine	ChEBI
N,N'-dibenzhydryl-1,2-ethanediamine	ChEBI
N,N'-dibenzhydrylethylenediamine	ChEBI
N(1),N(2)-Bis(diphenylmethyl)ethane-1,2-diamine	ChEBI

Chemical Formula

C₂₈H₂₈N₂

Average Molecular Weight

392.546

Monoisotopic Molecular Weight

392.22524891

IUPAC Name

(diphenylmethyl)({2-[(diphenylmethyl)amino]ethyl})amine

Traditional Name

(diphenylmethyl)({2-[(diphenylmethyl)amino]ethyl})amine

CAS Registry Number

Not Available

SMILES

C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H28N2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-30H,21-22H2

InChI Key

DTZDSNQYNPNCPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.98	ALOGPS
logP	6.46	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	24.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.21 m³·mol⁻¹	ChemAxon
Polarizability	46.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.254	30932474
DeepCCS	[M-H]-	191.896	30932474
DeepCCS	[M-2H]-	226.1	30932474
DeepCCS	[M+Na]+	201.284	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Dibenzhydrylethane-1,2-diamine	C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1	4008.6	Standard polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine	C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1	2736.1	Standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine	C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1	3082.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Dibenzhydrylethane-1,2-diamine,1TMS,isomer #1	C[Si](C)(C)N(CCNC(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	3217.2	Semi standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,1TMS,isomer #1	C[Si](C)(C)N(CCNC(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	2940.8	Standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,1TMS,isomer #1	C[Si](C)(C)N(CCNC(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	4319.7	Standard polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,2TMS,isomer #1	C[Si](C)(C)N(CCN(C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1	3211.7	Semi standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,2TMS,isomer #1	C[Si](C)(C)N(CCN(C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1	2695.6	Standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,2TMS,isomer #1	C[Si](C)(C)N(CCN(C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1	4112.5	Standard polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	3393.4	Semi standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	3149.5	Standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1	4326.8	Standard polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN(C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1	3571.0	Semi standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN(C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1	3397.5	Standard non polar	33892256
N,N'-Dibenzhydrylethane-1,2-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN(C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)C1=CC=CC=C1	4164.4	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'-Dibenzhydrylethane-1,2-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0901000000-1b75d8ec384cf6a36be8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Dibenzhydrylethane-1,2-diamine 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

1459618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1894361

PDB ID

Not Available

ChEBI ID

92409

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'-Dibenzhydrylethane-1,2-diamine (HMDB0254810)

MOL for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

3D MOL for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

3D SDF for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

3D-SDF for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

PDB for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

3D PDB for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

SMILES for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

INCHI for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

Structure for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

3D Structure for HMDB0254810 (N,N'-Dibenzhydrylethane-1,2-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra