4-(aminomethyl)-1-phenylpyrrolidin-2-one

• ChemBase ID: 116421
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CC(C1)CN)c1ccccc1
• Canonical SMILES: NCC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C11H14N2O/c12-7-9-6-11(14)13(8-9)10-4-2-1-3-5-10/h1-5,9H,6-8,12H2
• InChIKey: LVPVQEFVVFAEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-phenylpyrrolidin-2-one
• Synonyms: 4-(Aminomethyl)-1-phenylpyrrolidin-2-one hydrochloride; 4-(aminomethyl)-1-phenyl-2-pyrrolidinone

Database IDs

• CAS Number: 148436-12-8
• MDL Number: MFCD11579964; MFCD09743243
• PubChem SID: 162101859
• PubChem CID: 132833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8434992
• LogD (pH = 7.4): -2.118833
• Log P: 0.16499436
• Molar Refractivity: 54.8912 cm^3
• Polarizability: 21.52977 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.469

Product Information

• Purity: 95+%
• Salt Data: HCl