Mrv0541 02241204182D          

 17 18  0  0  0  0            999 V2000
    2.1434   -0.4125    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
    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  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   -2.4750    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
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0152

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(CC2=CC=C(N)C(Cl)=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2

> <INCHI_KEY>
IBOFVQJTBBUKMU-UHFFFAOYSA-N

> <FORMULA>
C13H12Cl2N2

> <MOLECULAR_WEIGHT>
267.154

> <EXACT_MASS>
266.037753808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.738569721264057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.6152772876666663

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0975125919051716

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
74.80560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0152

> <NAME>
4,4'-Methylenebis(2-chloroaniline)

> <CAS>
101-14-4

> <SYNONYMS>
2,2'-dichloro-4,4'-methylendianiline; 2,2'Dichloro-4,4'-methylene dianiline; 3,3'-Dichloro-4, 4'-diaminodiphenylmethane; 3,3'-Dichloro-4,4'-diaminodiphenyl methane; 3,3'-Dichloro-4,4'-Diaminodiphenylmethane; 4'-Methylenebiso-chloroaniline; 4, {4'-Methylenebis[o-chloroaniline]}; 4,4'-Diamino-3, 3'-(dichlorodiphenyl)methane; 4,4'-Diamino-3,3'-(dichlorodiphenyl)methane; 4,4'-Diamino-3,3'-dichlorodiphenyl methane; 4,4'-Diamino-3,3'-dichlorodiphenylmethane; 4,4'-Methylene bis(2-chloroaniline); 4,4'-Methylene(bis)-chloroaniline; 4,4'-Methylene-bis(2-chloroaniline); 4,4'-Methylene-bis-(2-chloroaniline); 4,4'-Methylene-bis-2-chloroaniline; 4,4'-Methylenebis(2-chlorobenzenamine); 4,4'-Methylenebis(o-chloroaniline); 4,4'-Methylenebis-(2-Chlorobenzenamine ); 4,4'-Methylenebis-(2-Chlorobenzenamine); 4,4'-Methylenebis-2-chlorobenzenamine; 4,4'-Methylenebiso-chloroaniline; 4,4'-Methylenebis[2-chloroaniline; 4,4'-Methylenebis[2-chloroaniline]; 4,4'-Methylenebis[2-chlorobenzenamine]; 4,4'-Methylenebis[o-chloroaniline]; 4,4-Methylene bis(2-chloroaniline); 4-(4-Amino-3-chlorobenzyl)-2-chlorophenylamine; Bis(3-chloro-4-aminophenyl)methane; Bis(4-amino-3-chlorophenyl)methane; Bis-amine a; Bisamine; Bisamine s; CL-mda; Cuamine m; Cuamine MT; Curalin m; Cyanaset; Di(-4-amino-3-chlorophenyl)methane; Di(4-amino-3-chlorophenyl)methane; Diamet KH; Methylene 4,4'-bis(o-chloroaniline); Methylene bis(chloroaniline); Methylene-4,4'-bis(o-chloroaniline); Methylene-bis-orthochloroaniline; Methylenebis(2-chloroaniline); Methylenebis(3-chloro-4-aminobenzene); Methylenebis(chloroaniline); Methylenebis[3-Chloro-4-aminobenzene]; Millionate m; MOCA; p,p'-methylenebis(a-chloroaniline); p,p'-methylenebis(alpha-chloroaniline); p,p'-methylenebis(o-chloroaniline); p,p'-methylenebis(ortho-chloroaniline); p,p'-methylenebis[.alpha.-chloroaniline]; p,p'-methylenebis[o-chloroaniline]

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Pollutant; Synthetic Compound

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