1-({4-[2-(aminomethyl)phenyl]phenyl}methyl)pyrrolidin-2-one

• ChemBase ID: 254110
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: N1(C(=O)CCC1)Cc1ccc(c2c(CN)cccc2)cc1
• Canonical SMILES: NCc1ccccc1c1ccc(cc1)CN1CCCC1=O
• InChI: InChI=1S/C18H20N2O/c19-12-16-4-1-2-5-17(16)15-9-7-14(8-10-15)13-20-11-3-6-18(20)21/h1-2,4-5,7-10H,3,6,11-13,19H2
• InChIKey: FFEXXXFJKSLUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(aminomethyl)phenyl]phenyl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({4-[2-(aminomethyl)phenyl]phenyl}methyl)pyrrolidin-2-one
• Synonyms: 1-{[2'-(aminomethyl)-1,1'-biphenyl-4-yl]methyl}pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09413164
• PubChem SID: 164310020
• PubChem CID: 17490802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86123693
• LogD (pH = 7.4): -0.06428934
• Log P: 2.1415336
• Molar Refractivity: 85.3768 cm^3
• Polarizability: 34.4039 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%