Mrv1652305261923592D          

 15 16  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.0000    0.0000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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    0.8250    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
   -0.7145    2.0625    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    3.7125    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
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4672

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

> <INCHI_KEY>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

> <FORMULA>
C13H14N2

> <MOLECULAR_WEIGHT>
198.2637

> <EXACT_MASS>
198.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.480621576245372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-aminophenyl)methyl]aniline

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.4071879349999996

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.8256718832674315

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
65.19600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-diaminodiphenylmethane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4672

> <NAME>
4,4'-Methylenedianiline

> <CAS>
101-77-9

> <SYNONYMS>
4, 4'-Diphenylmethanediamine; 4, 4'-Methylenebis(aniline); 4,4'-Diaminodiphenylmethan; 4,4'-Diaminodiphenylmethane; 4,4'-Diphenylmethanediamine; 4,4'-Methylene(bisaniline); 4,4'-Methylene-Dianiline; 4,4'-Methylenebis(benzeneamine); 4,4'-Methylenebis-Benzenamine; 4,4'-Methylenebis[aniline]; 4,4'-Methylenedi-Aniline; 4,4'-Methylenedibenzenamine; 4,4-Methylenedianiline; 4-(4-Aminobenzyl)aniline; 4-(4-Aminobenzyl)phenylamine; alpha-(p-Aminophenyl)-p-Toluidine; Ancamine TL; Araldite hardener 972; Bis(4-aminophenyl)methane; Bis(aminophenyl)methane; Bis(p-aminophenyl)methane; Bis-p-aminofenylmethan; Curithane; DADPM; DAPM; DDM; Di(4-aminophenyl)methane; Di-(4-aminophenyl)methane; Diaminodiphenylmethane; Dianilinemethane; Dianilinomethane; Epicure DDM; Epikure DDM; Jeffamine AP-20; MDA; Methylenebis(aniline); Methylenebis[aniline]; Methylenedianiline; p, p'-Methylenedianiline; p,p'-Diaminodifenylmethan; p,p'-Diaminodiphenylmethane; p,p'-Methylenedianiline; Sumicure M; Tonox

> <TYPES>
Organic Compound; Amine; Pollutant; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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