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

• ChemBase ID: 20841
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CC(OCc2ccc(cc2)C)CCC1.Cl
• Canonical SMILES: Cc1ccc(cc1)COC1CCCNC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-11-4-6-12(7-5-11)10-15-13-3-2-8-14-9-13;/h4-7,13-14H,2-3,8-10H2,1H3;1H
• InChIKey: CGTYNFFAURNDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[(4-methylphenyl)methoxy]piperidine hydrochloride
• Synonyms: 3-[(4-Methylbenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD12405041
• PubChem SID: 160984148
• PubChem CID: 46735656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72676045
• LogD (pH = 7.4): 0.26203227
• Log P: 2.4636052
• Molar Refractivity: 62.6019 cm^3
• Polarizability: 24.648266 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false