3-[(4-methylphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 76408
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: N1CC(Cc2ccc(cc2)C)CCC1.Cl
• Canonical SMILES: Cc1ccc(cc1)CC1CCCNC1.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-11-4-6-12(7-5-11)9-13-3-2-8-14-10-13;/h4-7,13-14H,2-3,8-10H2,1H3;1H
• InChIKey: KZFZRJGJCRIXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(4-methylphenyl)methyl]piperidine hydrochloride
• Synonyms: 4-[(Piperidin-3-yl)methyl]toluene hydrochloride; 3-(4-Methylbenzyl)piperidine hydrochloride

Database IDs

• CAS Number: 625454-26-4
• MDL Number: MFCD04113625
• PubChem SID: 162041313
• PubChem CID: 17749771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11396272
• LogD (pH = 7.4): 0.42388418
• Log P: 3.1142545
• Molar Refractivity: 61.0442 cm^3
• Polarizability: 23.925058 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant