3-(methylamino)-1-phenylpyrrolidin-2-one

• ChemBase ID: 273193
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C(CC1)NC)c1ccccc1
• Canonical SMILES: CNC1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C11H14N2O/c1-12-10-7-8-13(11(10)14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3
• InChIKey: IGABWECUFIXIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-(methylamino)-1-phenylpyrrolidin-2-one
• Synonyms: 3-(methylamino)-1-phenylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689621
• PubChem SID: 164329103
• PubChem CID: 54592780

CALCULATED PROPERTIES

• Acid pKa: 17.681671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1570547
• LogD (pH = 7.4): -0.50164866
• Log P: 0.6838639
• Molar Refractivity: 54.8129 cm^3
• Polarizability: 21.529621 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%