3-[2-cyanoethyl-(2-methylphenyl)amino]propanoic acid; ethanoic acid

Systemtic Name: 3-[2-cyanoethyl-(2-methylphenyl)amino]propanoic acid; ethanoic acid Openeye Name: acetic acid; 3-[N-(2-cyanoethyl)-2-methyl-anilino]propanoic acid CAS Name: acetic acid; 3-[N-(2-cyanoethyl)-2-methylanilino]propanoic acid IUPAC Name: acetic acid; 3-[N-(2-cyanoethyl)-2-methylanilino]propanoic acid Traditional Name: acetic acid; 3-[N-(2-cyanoethyl)-2-methyl-anilino]propionic acid Formula: C15H20N2O4 MolecularWeight: 292.3303

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N(CCC#N)CCC(=O)O.CC(=O)O

Isomeric SMILES

CC1=CC=CC=C1N(CCC#N)CCC(=O)O.CC(=O)O

InChI

InChI=1S/C13H16N2O2.C2H4O2/c1-11-5-2-3-6-12(11)15(9-4-8-14)10-7-13(16)17;1-2(3)4/h2-3,5-6H,4,7,9-10H2,1H3,(H,16,17);1H3,(H,3,4)