1-(3,5-dimethoxyphenyl)-3-(methylamino)pyrrolidin-2-one

• ChemBase ID: 286172
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(C(=O)C(CC1)NC)c1cc(cc(c1)OC)OC
• Canonical SMILES: CNC1CCN(C1=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C13H18N2O3/c1-14-12-4-5-15(13(12)16)9-6-10(17-2)8-11(7-9)18-3/h6-8,12,14H,4-5H2,1-3H3
• InChIKey: JGVSFHUTYMOAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)-3-(methylamino)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)-3-(methylamino)pyrrolidin-2-one
• Synonyms: 1-(3,5-dimethoxyphenyl)-3-(methylamino)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD16202972
• PubChem SID: 180671703
• PubChem CID: 54972811

CALCULATED PROPERTIES

• Acid pKa: 17.671564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4562032
• LogD (pH = 7.4): -0.79240835
• Log P: 0.36852136
• Molar Refractivity: 67.7393 cm^3
• Polarizability: 26.57414 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%