[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanol

• ChemBase ID: 275624
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N1(C(C(CC1)CO)c1ccc(cc1)OC)C
• Canonical SMILES: OCC1CCN(C1c1ccc(cc1)OC)C
• InChI: InChI=1S/C13H19NO2/c1-14-8-7-11(9-15)13(14)10-3-5-12(16-2)6-4-10/h3-6,11,13,15H,7-9H2,1-2H3
• InChIKey: BNBDNQGLPMOONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanol
• IUPAC Traditional name: [2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanol
• Synonyms: [2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanol

Database IDs

• MDL Number: MFCD18917388
• PubChem SID: 164331534
• PubChem CID: 23345213

CALCULATED PROPERTIES

• Acid pKa: 15.408726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9498196
• LogD (pH = 7.4): -0.3088091
• Log P: 1.1923867
• Molar Refractivity: 64.5766 cm^3
• Polarizability: 25.308584 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%