Mrv1572004191601162D          

 18 17  0  0  0  0            999 V2000
   -1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004279

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.CC1=CC(=CC=C1N)C1=CC=C(N)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2.2ClH/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;;/h3-8H,15-16H2,1-2H3;2*1H

> <INCHI_KEY>
LUKPNZHXJRJBAN-UHFFFAOYSA-N

> <FORMULA>
C14H18Cl2N2

> <MOLECULAR_WEIGHT>
285.21

> <EXACT_MASS>
284.084704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.20721014286038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine dihydrochloride

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.9894620486666668

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.581079522560741

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
70.6774

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3'-Dimethylbenzidine dihydrochloride

> <CAS>
612-82-8

> <SYNONYMS>
3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine dihydrochloride; o-Tolidine dihydrochloride; [1,1'-Biphenyl]-4,4'-diamine, 3,3'-dimethyl-, hydrochloride (1:2)

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