1-(4-amino-3,5-dimethylphenyl)pyrrolidin-2-one

• ChemBase ID: 308470
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2cc(c(c(c2)C)N)C)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cc(C)c(c(c1)C)N
• InChI: InChI=1S/C12H16N2O/c1-8-6-10(7-9(2)12(8)13)14-5-3-4-11(14)15/h6-7H,3-5,13H2,1-2H3
• InChIKey: IXNQHGHXLRNSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dimethylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-amino-3,5-dimethylphenyl)pyrrolidin-2-one
• Synonyms: 1-(4-amino-3,5-dimethylphenyl)-2-pyrrolidinone

Database IDs

• CAS Number: 924830-53-5
• MDL Number: MFCD09063214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4935063
• LogD (pH = 7.4): 1.4998604
• Log P: 1.4999421
• Molar Refractivity: 61.715 cm^3
• Polarizability: 22.827353 Å^3
• Polar Surface Area: 46.33 Å^2