4-(aminomethyl)-1-(4-chlorophenyl)pyrrolidin-2-one

• ChemBase ID: 116423
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: N1(C(=O)CC(C1)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCC1CN(C(=O)C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClN2O/c12-9-1-3-10(4-2-9)14-7-8(6-13)5-11(14)15/h1-4,8H,5-7,13H2
• InChIKey: QOLMBFOCCBCENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-(4-chlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-(4-chlorophenyl)pyrrolidin-2-one
• Synonyms: 4-(Aminomethyl)-1-(4-chlorophenyl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743245
• PubChem SID: 162101207
• PubChem CID: 45496470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2394545
• LogD (pH = 7.4): -1.5147884
• Log P: 0.76903903
• Molar Refractivity: 59.696 cm^3
• Polarizability: 23.396854 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.061

Product Information

• Purity: 95+%
• Salt Data: HCl