CAS 101-14-4|[4-(4-Amino-3-chlorobenzyl)-2-chlorophenyl]amine|4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline|MOCA|?4,4'-Methylene-bis(2-chloroaniline)|?Millionate M|?Cyanaset|4,4'-Methylenebis(2...

General Information

Structure

Molecular Formula

C₁₃H₁₂Cl₂N₂

Molecular Mass

267.15378

Exact Mass

266.03775375

Charge

InChI

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

InChIKey

IBOFVQJTBBUKMU-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N

Isomeric Smiles

c1(cc(ccc1N)Cc1ccc(c(c1)Cl)N)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.6135705

LogD (pH = 7.4)

3.6152558

Log P

3.6152773

Molar Refractivity

74.8056

Polarizability

27.698492

Polar Surface Area

52.04

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

MOCA bis amine

Synonyms

[4-(4-Amino-3-chlorobenzyl)-2-chlorophenyl]amine?Diamet Kh?Millionate M?4,4'-Methylene-bis(2-chloroaniline)4,4'-Methylenebis(2-chloroaniline)?Cyanaset?Quodorole?MOCA?Bis amine?Curalin M?Dacpm?Bisamine S4,4′-亚甲基双(2-氯苯胺)4,4′-二氨基-3,3′-二氯二苯甲烷4,4′-Diamino-3,3′-dichlorodiphenylmethane4,4′-Methylene-bis(2-chloroaniline)

Names and Identifiers

Registration numbers

CAS Number

CHEMBL

KEGG ID

Chemspider ID

PubChem CID