Molecule ID: 21786235

IUPAC Name: 3-(2-phenylethylamino)butan-2-one

Description: The molecule is a methyl ketone that is 2-phenylethan-1-amine in which one of the hydrogen's of the amino group is substituted by a 3-oxobutan-2-yl group. It is a volatile organic compound produced by the skin bacterium, S.schleiferi. It has a role as a bacterial metabolite and an antibacterial agent. It is a secondary amino compound, a methyl ketone, a member of benzenes and a volatile organic compound. It is a conjugate base of a 3-(phenethylamino)-butan-2-one(1+).

SMILES: CC(=O)C(C)NCCc1ccccc1

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

InChI: InChI=1S/C12H17NO/c1-10(11(2)14)13-9-8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3

Molecular Properties:
- Polar Surface Area: 29.1 Ų
- LogP: 1.9