2-(1-benzylpyrrolidin-3-yl)ethan-1-ol

• ChemBase ID: 248008
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(Cc2ccccc2)CC(CC1)CCO
• Canonical SMILES: OCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-9-7-13-6-8-14(11-13)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2
• InChIKey: KVOKJZAQCLKPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpyrrolidin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-benzylpyrrolidin-3-yl)ethanol
• Synonyms: 2-(1-benzylpyrrolidin-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD04038546
• PubChem SID: 164303918
• PubChem CID: 3390824

CALCULATED PROPERTIES

• Acid pKa: 15.963438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.687609
• LogD (pH = 7.4): -0.3898398
• Log P: 1.6933029
• Molar Refractivity: 63.143 cm^3
• Polarizability: 24.65494 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%