1-(4-aminophenyl)-5-methylpyrrolidin-2-one

• ChemBase ID: 34332
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1CC(=O)N(C1C)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C11H14N2O/c1-8-2-7-11(14)13(8)10-5-3-9(12)4-6-10/h3-6,8H,2,7,12H2,1H3
• InChIKey: WVPDRVCSLZCQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-5-methylpyrrolidin-2-one
• IUPAC Traditional name: 1-(4-aminophenyl)-5-methylpyrrolidin-2-one
• Synonyms: 1-(4-Aminophenyl)-5-methylpyrrolidin-2-one; 1-(4-aminophenyl)-5-methyl-2-pyrrolidinone

Database IDs

• CAS Number: 13691-28-6
• MDL Number: MFCD09864609
• PubChem SID: 160997639
• PubChem CID: 351679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8774628
• LogD (pH = 7.4): 0.8895184
• Log P: 0.8896743
• Molar Refractivity: 56.0514 cm^3
• Polarizability: 21.1398 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false