Molecule ID: 62936

IUPAC Name: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid

Description: The molecule is a monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid, an aromatic ether, a secondary amino compound and a secondary alcohol.

SMILES: CC(C)NCC(O)COc1ccc(CC(=O)O)cc1

SELFIES: [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]

InChI: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)

Molecular Properties:
- Polar Surface Area: 78.8 Ų
- LogP: -1.5