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

• ChemBase ID: 116419
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CC(C1)N)c1cc(c(cc1)C)C
• Canonical SMILES: NC1CC(=O)N(C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H16N2O/c1-8-3-4-11(5-9(8)2)14-7-10(13)6-12(14)15/h3-5,10H,6-7,13H2,1-2H3
• InChIKey: LJADIEBJFWXYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11573341
• PubChem SID: 162101553
• PubChem CID: 20110381

CALCULATED PROPERTIES

• Acid pKa: 19.051285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6179991
• LogD (pH = 7.4): -0.35157967
• Log P: 1.3029901
• Molar Refractivity: 59.8796 cm^3
• Polarizability: 23.216484 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.84

Product Information

• Purity: 95+%
• Salt Data: HCl