2-[(4-methylphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806781
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: Cl.C1CCNC(C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC1CCCCN1.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-11-5-7-12(8-6-11)10-13-4-2-3-9-14-13;/h5-8,13-14H,2-4,9-10H2,1H3;1H
• InChIKey: PWSPYTWONUGUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[(4-methylphenyl)methyl]piperidine hydrochloride
• Synonyms: 2-(4-METHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 782504-65-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.016978128
• LogD (pH = 7.4): 0.58416516
• Log P: 3.2438104
• Molar Refractivity: 60.9144 cm^3
• Polarizability: 23.924286 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%