2-(1-phenylpropyl)pyrrolidine hydrochloride

• ChemBase ID: 265782
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: N1C(C(c2ccccc2)CC)CCC1.Cl
• Canonical SMILES: CCC(c1ccccc1)C1CCCN1.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-2-12(13-9-6-10-14-13)11-7-4-3-5-8-11;/h3-5,7-8,12-14H,2,6,9-10H2,1H3;1H
• InChIKey: BHACXCAOZMXSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenylpropyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(1-phenylpropyl)pyrrolidine hydrochloride
• Synonyms: 2-(1-phenylpropyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09832408
• PubChem SID: 164321692
• PubChem CID: 17389655

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.1452978
• LogD (pH = 7.4): -0.049945574
• Log P: 3.095362
• Molar Refractivity: 60.3448 cm^3
• Polarizability: 24.005295 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.391

Product Information

• Purity: 95%