Molecule ID: 2708

IUPAC Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

Description: The molecule is a monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent, an immunosuppressive agent and a drug allergen. It is a nitrogen mustard, an organochlorine compound, an aromatic amine, a tertiary amino compound and a monocarboxylic acid.

SMILES: O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1

SELFIES: [O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N]

InChI: InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 1.7