1-(3-amino-4-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 308132
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(c2cc(c(cc2)C)N)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)N)C
• InChI: InChI=1S/C11H14N2O/c1-8-4-5-9(7-10(8)12)13-6-2-3-11(13)14/h4-5,7H,2-3,6,12H2,1H3
• InChIKey: JPWYHWFXQQVCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-amino-4-methylphenyl)pyrrolidin-2-one
• Synonyms: 1-(3-amino-4-methylphenyl)-2-pyrrolidinone

Database IDs

• CAS Number: 69132-82-7
• MDL Number: MFCD09064650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97865885
• LogD (pH = 7.4): 0.98642075
• Log P: 0.98652065
• Molar Refractivity: 56.6738 cm^3
• Polarizability: 21.063448 Å^3
• Polar Surface Area: 46.33 Å^2