methyl 3-nitro-2-[2-[(phenylmethyl)amino]propylamino]benzoate hydrochloride

Systemtic Name: methyl 3-nitro-2-[2-[(phenylmethyl)amino]propylamino]benzoate hydrochloride Openeye Name: methyl 2-[2-(benzylamino)propylamino]-3-nitro-benzoate hydrochloride CAS Name: 3-nitro-2-[2-[(phenylmethyl)amino]propylamino]benzoic acid methyl ester hydrochloride IUPAC Name: methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate hydrochloride Traditional Name: 2-[2-(benzylamino)propylamino]-3-nitro-benzoic acid methyl ester hydrochloride Formula: C18H22ClN3O4 MolecularWeight: 379.83798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CNC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC)NCC2=CC=CC=C2.Cl

Isomeric SMILES

CC(CNC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC)NCC2=CC=CC=C2.Cl

InChI

InChI=1S/C18H21N3O4.ClH/c1-13(19-12-14-7-4-3-5-8-14)11-20-17-15(18(22)25-2)9-6-10-16(17)21(23)24;/h3-10,13,19-20H,11-12H2,1-2H3;1H