1-{[2-(aminomethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 308763
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CCC1)Cc1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C12H16N2O/c13-8-10-4-1-2-5-11(10)9-14-7-3-6-12(14)15/h1-2,4-5H,3,6-9,13H2
• InChIKey: HYRYBZYQMWTMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(aminomethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[2-(aminomethyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 1-[2-(aminomethyl)benzyl]-2-pyrrolidinone

Database IDs

• CAS Number: 953891-80-0
• MDL Number: MFCD09734951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4404366
• LogD (pH = 7.4): -1.2201941
• Log P: 0.49430832
• Molar Refractivity: 60.2406 cm^3
• Polarizability: 23.378368 Å^3
• Polar Surface Area: 46.33 Å^2