3-(3-methylphenyl)piperidine hydrochloride

• ChemBase ID: 19378
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c1(cccc(c1)C)C1CNCCC1.Cl
• Canonical SMILES: Cc1cccc(c1)C1CCCNC1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-10-4-2-5-11(8-10)12-6-3-7-13-9-12;/h2,4-5,8,12-13H,3,6-7,9H2,1H3;1H
• InChIKey: XKIWGWVSBLGDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(3-methylphenyl)piperidine hydrochloride
• Synonyms: 3-(3-Methylphenyl)piperidine hydrochloride

Database IDs

• CAS Number: 1184977-99-8
• MDL Number: MFCD02178938
• PubChem SID: 160982685
• PubChem CID: 45073818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5535581
• LogD (pH = 7.4): 0.08114741
• Log P: 2.6696858
• Molar Refractivity: 56.4432 cm^3
• Polarizability: 22.076689 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false