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

• ChemBase ID: 236059
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)CC(C1)CN)CCc1ccccc1
• Canonical SMILES: NCC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-9-12-8-13(16)15(10-12)7-6-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
• InChIKey: YMCDGSOVLJAQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-(2-phenylethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-(2-phenylethyl)pyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-(2-phenylethyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD11579944
• PubChem SID: 164291969
• PubChem CID: 64209390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4883478
• LogD (pH = 7.4): -1.7640179
• Log P: 0.5201702
• Molar Refractivity: 64.4812 cm^3
• Polarizability: 25.229631 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0020

Product Information

• Purity: 95%