4-[4-(2-methyl-3-oxidanylidene-butan-2-yl)phenyl]-4-oxidanylidene-butanoic acid; 2-phenylethanamine

Systemtic Name: 4-[4-(2-methyl-3-oxidanylidene-butan-2-yl)phenyl]-4-oxidanylidene-butanoic acid; 2-phenylethanamine Openeye Name: 4-[4-(1,1-dimethyl-2-oxo-propyl)phenyl]-4-oxo-butanoic acid; 2-phenylethanamine CAS Name: 4-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-4-oxobutanoic acid; 2-phenylethanamine IUPAC Name: 4-[4-(2-methyl-3-oxobutan-2-yl)phenyl]-4-oxobutanoic acid; 2-phenylethanamine Traditional Name: 4-keto-4-[4-(2-keto-1,1-dimethyl-propyl)phenyl]butyric acid; phenethylamine Formula: C23H29NO4 MolecularWeight: 383.48066

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)O.C1=CC=C(C=C1)CCN

Isomeric SMILES

CC(=O)C(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)O.C1=CC=C(C=C1)CCN

InChI

InChI=1S/C15H18O4.C8H11N/c1-10(16)15(2,3)12-6-4-11(5-7-12)13(17)8-9-14(18)19;9-7-6-8-4-2-1-3-5-8/h4-7H,8-9H2,1-3H3,(H,18,19);1-5H,6-7,9H2