3-{2-[(3-methylphenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46388
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: N1CC(CCOCc2cc(ccc2)C)CCC1.Cl
• Canonical SMILES: Cc1cccc(c1)COCCC1CCCNC1.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-13-4-2-5-15(10-13)12-17-9-7-14-6-3-8-16-11-14;/h2,4-5,10,14,16H,3,6-9,11-12H2,1H3;1H
• InChIKey: JNJKBHWEHMGUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3-methylphenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[(3-methylphenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-{2-[(3-Methylbenzyl)oxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560275
• PubChem SID: 162051151
• PubChem CID: 56829948

CALCULATED PROPERTIES

• Molar Refractivity: 72.2417 cm^3
• Polarizability: 28.340586 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32295084
• LogD (pH = 7.4): 0.05309205
• Log P: 2.9113715

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false