3-[2-(2-methylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46508
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: N1CC(CCOc2c(C)cccc2)CCC1.Cl
• Canonical SMILES: Cc1ccccc1OCCC1CCCNC1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-12-5-2-3-7-14(12)16-10-8-13-6-4-9-15-11-13;/h2-3,5,7,13,15H,4,6,8-11H2,1H3;1H
• InChIKey: UJLSOCFQXCEUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560395
• PubChem SID: 162051271
• PubChem CID: 56830146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3563986
• LogD (pH = 7.4): 0.019651465
• Log P: 2.8779235
• Molar Refractivity: 67.1378 cm^3
• Polarizability: 26.484583 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false