2-phenyl-2-(pyrrolidin-1-yl)ethan-1-ol

• ChemBase ID: 176648
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1CCN(C1)C(CO)c1ccccc1
• Canonical SMILES: OCC(c1ccccc1)N1CCCC1
• InChI: InChI=1S/C12H17NO/c14-10-12(13-8-4-5-9-13)11-6-2-1-3-7-11/h1-3,6-7,12,14H,4-5,8-10H2
• InChIKey: YQDISZZVFYLYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(pyrrolidin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-phenyl-2-(pyrrolidin-1-yl)ethanol
• Synonyms: β-Phenyl-1-pyrrolidineethanol

Database IDs

• CAS Number: 20245-72-1
• PubChem SID: 164232558
• PubChem CID: 11332980

CALCULATED PROPERTIES

• Acid pKa: 15.019666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6723132
• LogD (pH = 7.4): -0.3244371
• Log P: 1.6901051
• Molar Refractivity: 58.1042 cm^3
• Polarizability: 22.808172 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P336780

A metabolite of Amixetrine (N-(2-phenyl-2-isoamyloxy)ethylpyrrolidine-HCl).

REFERENCES

• Constantin, M., et al.: Arzneim.-Forsch., 26, 80 (1976)