4-pentylbenzaldehyde; 2-phenylethanamine; 2-phenylethanoic acid

Systemtic Name: 4-pentylbenzaldehyde; 2-phenylethanamine; 2-phenylethanoic acid Openeye Name: 4-pentylbenzaldehyde; 2-phenylacetic acid; 2-phenylethanamine CAS Name: 4-pentylbenzaldehyde; 2-phenylacetic acid; 2-phenylethanamine IUPAC Name: 4-pentylbenzaldehyde; 2-phenylacetic acid; 2-phenylethanamine Traditional Name: 4-amylbenzaldehyde; phenethylamine; 2-phenylacetic acid Formula: C28H35NO3 MolecularWeight: 433.5824

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C=O.C1=CC=C(C=C1)CCN.C1=CC=C(C=C1)CC(=O)O

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C=O.C1=CC=C(C=C1)CCN.C1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C12H16O.C8H11N.C8H8O2/c1-2-3-4-5-11-6-8-12(10-13)9-7-11;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7/h6-10H,2-5H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10)