2-phenyl-3-(pyrrolidin-1-yl)propan-1-ol

• ChemBase ID: 801088
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C(C(CN1CCCC1)c1ccccc1)O
• Canonical SMILES: OCC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C13H19NO/c15-11-13(10-14-8-4-5-9-14)12-6-2-1-3-7-12/h1-3,6-7,13,15H,4-5,8-11H2
• InChIKey: XDCCPZJVTGAGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-3-(pyrrolidin-1-yl)propan-1-ol
• IUPAC Traditional name: 2-phenyl-3-(pyrrolidin-1-yl)propan-1-ol
• Synonyms: 2-Phenyl-3-pyrrolidin-1-yl-propan-1-ol

Database IDs

• CAS Number: 889942-49-8

CALCULATED PROPERTIES

• Acid pKa: 15.341103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8118707
• LogD (pH = 7.4): -0.5446432
• Log P: 1.5789522
• Molar Refractivity: 63.1982 cm^3
• Polarizability: 24.575619 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%