1-(4-methoxyphenyl)-1-(pyrrolidin-2-yl)ethan-1-ol

• ChemBase ID: 244548
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(c1ccc(cc1)OC)(C1NCCC1)(O)C
• Canonical SMILES: COc1ccc(cc1)C(C1CCCN1)(O)C
• InChI: InChI=1S/C13H19NO2/c1-13(15,12-4-3-9-14-12)10-5-7-11(16-2)8-6-10/h5-8,12,14-15H,3-4,9H2,1-2H3
• InChIKey: XAJLILFYLVEXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1-(pyrrolidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1-(pyrrolidin-2-yl)ethanol
• Synonyms: 1-(4-methoxyphenyl)-1-(pyrrolidin-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD19649112
• PubChem SID: 164300458
• PubChem CID: 64090353

CALCULATED PROPERTIES

• Acid pKa: 13.755449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7459022
• LogD (pH = 7.4): -1.4145274
• Log P: 1.4897296
• Molar Refractivity: 63.5811 cm^3
• Polarizability: 25.306236 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%