[1-(2-phenylethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 235201
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(CC(CC1)CO)CCc1ccccc1
• Canonical SMILES: OCC1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-11-13-7-9-14(10-13)8-6-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2
• InChIKey: GULYBIGMHOEZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-phenylethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-phenylethyl)pyrrolidin-3-yl]methanol
• Synonyms: [1-(2-phenylethyl)pyrrolidin-3-yl]methanol

Database IDs

• MDL Number: MFCD10003901
• PubChem SID: 164291111
• PubChem CID: 22243246

CALCULATED PROPERTIES

• Acid pKa: 15.429271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8167247
• LogD (pH = 7.4): -0.56557554
• Log P: 1.5789522
• Molar Refractivity: 63.1982 cm^3
• Polarizability: 24.578257 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%