3-(4-methoxyphenyl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

• ChemBase ID: 193990
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: C(=O)(CC(c1ccc(cc1)OC)C(C)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H25NO2/c1-13(2)16(12-17(19)18-10-4-5-11-18)14-6-8-15(20-3)9-7-14/h6-9,13,16H,4-5,10-12H2,1-3H3
• InChIKey: PHVSIODCJGDKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

Database IDs

• PubChem SID: 164249900
• PubChem CID: 3471847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9627025
• LogD (pH = 7.4): 2.9627054
• Log P: 2.9627054
• Molar Refractivity: 81.2846 cm^3
• Polarizability: 31.741465 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds