3-methylbutan-1-amine; 2-[4-(3-methylbutyl)-2-oxidanyl-phenyl]carbonylbenzoic acid

Systemtic Name: 3-methylbutan-1-amine; 2-[4-(3-methylbutyl)-2-oxidanyl-phenyl]carbonylbenzoic acid Openeye Name: 2-(2-hydroxy-4-isopentyl-benzoyl)benzoic acid; 3-methylbutan-1-amine CAS Name: 2-[[2-hydroxy-4-(3-methylbutyl)phenyl]-oxomethyl]benzoic acid; 3-methyl-1-butanamine IUPAC Name: 2-[2-hydroxy-4-(3-methylbutyl)benzoyl]benzoic acid; 3-methylbutan-1-amine Traditional Name: 2-(2-hydroxy-4-isoamyl-benzoyl)benzoic acid; isoamylamine Formula: C24H33NO4 MolecularWeight: 399.52312

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O.CC(C)CCN

Isomeric SMILES

CC(C)CCC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O.CC(C)CCN

InChI

InChI=1S/C19H20O4.C5H13N/c1-12(2)7-8-13-9-10-16(17(20)11-13)18(21)14-5-3-4-6-15(14)19(22)23;1-5(2)3-4-6/h3-6,9-12,20H,7-8H2,1-2H3,(H,22,23);5H,3-4,6H2,1-2H3