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

Systemtic Name: 3-[bis(2-chloroethyl)amino]-4-methyl-benzoic acid; propan-2-amine Openeye Name: 3-[bis(2-chloroethyl)amino]-4-methyl-benzoic acid; propan-2-amine CAS Name: 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid; 2-propanamine IUPAC Name: 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid; propan-2-amine Traditional Name: 3-[bis(2-chloroethyl)amino]-4-methyl-benzoic acid; isopropylamine Formula: C15H24Cl2N2O2 MolecularWeight: 335.26926

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H15Cl2NO2.C3H9N/c1-9-2-3-10(12(16)17)8-11(9)15(6-4-13)7-5-14;1-3(2)4/h2-3,8H,4-7H2,1H3,(H,16,17);3H,4H2,1-2H3