3-[bis(2-chloroethyl)amino]-4-methyl-benzoic acid; phenylmethanamine

Systemtic Name: 3-[bis(2-chloroethyl)amino]-4-methyl-benzoic acid; phenylmethanamine Openeye Name: 3-[bis(2-chloroethyl)amino]-4-methyl-benzoic acid; phenylmethanamine CAS Name: 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid; phenylmethanamine IUPAC Name: 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid; phenylmethanamine Traditional Name: benzylamine; 3-[bis(2-chloroethyl)amino]-4-methyl-benzoic acid Formula: C19H24Cl2N2O2 MolecularWeight: 383.31206

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl.C1=CC=C(C=C1)CN

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl.C1=CC=C(C=C1)CN

InChI

InChI=1S/C12H15Cl2NO2.C7H9N/c1-9-2-3-10(12(16)17)8-11(9)15(6-4-13)7-5-14;8-6-7-4-2-1-3-5-7/h2-3,8H,4-7H2,1H3,(H,16,17);1-5H,6,8H2