1-(2-phenylethyl)pyrrolidine

• ChemBase ID: 128928
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1c(cccc1)CCN1CCCC1
• Canonical SMILES: C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C12H17N/c1-2-6-12(7-3-1)8-11-13-9-4-5-10-13/h1-3,6-7H,4-5,8-11H2
• InChIKey: KLUCWWVQVUXBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)pyrrolidine
• IUPAC Traditional name: phenylethylpyrrolidine
• Synonyms: Phenylethylpyrrolidine

Database IDs

• CAS Number: 6273-83-2
• PubChem SID: 162223230
• PubChem CID: 411735
• Chemspider ID: 364511
• Wikipedia Title: Phenylethylpyrrolidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.8196434
• LogD (pH = 7.4): 0.29519168
• Log P: 2.6091013
• Molar Refractivity: 56.8967 cm^3
• Polarizability: 22.159504 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true