3-(2-methylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 15322
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CC(COc2c(C)cccc2)CCC1.Cl
• Canonical SMILES: Cc1ccccc1OCC1CCCNC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-11-5-2-3-7-13(11)15-10-12-6-4-8-14-9-12;/h2-3,5,7,12,14H,4,6,8-10H2,1H3;1H
• InChIKey: YJHFSXNEYZMBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-methylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(2-Methylphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD08447188
• PubChem SID: 160978629
• PubChem CID: 22248251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7469756
• LogD (pH = 7.4): -0.08938833
• Log P: 2.4749117
• Molar Refractivity: 62.438 cm^3
• Polarizability: 24.638508 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