4-amino-1-(4-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 307313
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CC(C1)N)c1ccc(cc1)C
• Canonical SMILES: NC1CN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C11H14N2O/c1-8-2-4-10(5-3-8)13-7-9(12)6-11(13)14/h2-5,9H,6-7,12H2,1H3
• InChIKey: WJFDJEKZICKYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(4-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(4-methylphenyl)pyrrolidin-2-one
• Synonyms: 4-amino-1-(4-methylphenyl)-2-pyrrolidinone

Database IDs

• CAS Number: 1114823-56-1
• MDL Number: MFCD12190655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1314206
• LogD (pH = 7.4): -0.8650011
• Log P: 0.78956866
• Molar Refractivity: 54.8384 cm^3
• Polarizability: 21.45125 Å^3
• Polar Surface Area: 46.33 Å^2