5-[(benzylamino)methyl]pyrrolidin-2-one

• ChemBase ID: 306556
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1C(=O)CCC1CNCc1ccccc1
• Canonical SMILES: O=C1CCC(N1)CNCc1ccccc1
• InChI: InChI=1S/C12H16N2O/c15-12-7-6-11(14-12)9-13-8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,14,15)
• InChIKey: HPAUTESKHRLFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzylamino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[(benzylamino)methyl]pyrrolidin-2-one
• Synonyms: (5S)-5-[(benzylamino)methyl]pyrrolidin-2-one; 5-((benzylamino)methyl)pyrrolidin-2-one

Database IDs

• CAS Number: 87766-33-4
• MDL Number: MFCD10686547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2570846
• LogD (pH = 7.4): -0.89852923
• Log P: 0.8402275
• Molar Refractivity: 59.2651 cm^3
• Polarizability: 23.38341 Å^3
• Polar Surface Area: 41.13 Å^2
• Acid pKa: 14.679519
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%