1-[3-(pyrrolidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 307502
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(c2cc(C(=O)C)ccc2)CCCC1
• Canonical SMILES: CC(=O)c1cccc(c1)N1CCCC1
• InChI: InChI=1S/C12H15NO/c1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3
• InChIKey: HYIQISKEYZTGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyrrolidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(pyrrolidin-1-yl)phenyl]ethanone
• Synonyms: 1-(3-pyrrolidin-1-ylphenyl)ethanone

Database IDs

• CAS Number: 56915-85-6
• MDL Number: MFCD08060032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0303533
• LogD (pH = 7.4): 2.0445507
• Log P: 2.0447347
• Molar Refractivity: 58.4304 cm^3
• Polarizability: 21.84372 Å^3
• Polar Surface Area: 20.31 Å^2