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

• ChemBase ID: 20937
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: Cl.N1CCC(OCc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)COC1CCNCC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-11-2-4-12(5-3-11)10-15-13-6-8-14-9-7-13;/h2-5,13-14H,6-10H2,1H3;1H
• InChIKey: ROAOWVGFHODCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506396
• PubChem SID: 160984244
• PubChem CID: 46735676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2137318
• LogD (pH = 7.4): -0.52530867
• Log P: 2.0062022
• Molar Refractivity: 62.8227 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