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

• ChemBase ID: 76316
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: N1CCC(Cc2ccc(cc2)C)CC1.Cl
• Canonical SMILES: Cc1ccc(cc1)CC1CCNCC1.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-11-2-4-12(5-3-11)10-13-6-8-14-9-7-13;/h2-5,13-14H,6-10H2,1H3;1H
• InChIKey: YAMLAAGPSGVXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(4-methylphenyl)methyl]piperidine hydrochloride
• Synonyms: 4-[(Piperidin-4-yl)methyl]toluene hydrochloride; 4-(4-Methylbenzyl)piperidine hydrochloride

Database IDs

• CAS Number: 165110-20-3
• MDL Number: MFCD03840141
• PubChem SID: 162041222
• PubChem CID: 23294275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.19526549
• LogD (pH = 7.4): 0.2616444
• Log P: 3.036301
• Molar Refractivity: 61.1212 cm^3
• Polarizability: 23.925125 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-211°C

Safety Information

• Storage Warning: Harmful/Irritant