1-(1-benzylpyrrolidin-3-yl)ethan-1-ol

• ChemBase ID: 248556
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(CC(CC1)C(O)C)Cc1ccccc1
• Canonical SMILES: CC(C1CCN(C1)Cc1ccccc1)O
• InChI: InChI=1S/C13H19NO/c1-11(15)13-7-8-14(10-13)9-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3
• InChIKey: ANQRCZQKWVDTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)ethanol
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)ethan-1-ol

Database IDs

• PubChem SID: 164304466
• PubChem CID: 22560190

CALCULATED PROPERTIES

• Acid pKa: 15.227498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6821872
• LogD (pH = 7.4): -0.40928957
• Log P: 1.706866
• Molar Refractivity: 62.862 cm^3
• Polarizability: 24.65494 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%