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

• ChemBase ID: 46480
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: N1CC(CCOc2c(OC)cccc2)CCC1.Cl
• Canonical SMILES: COc1ccccc1OCCC1CCCNC1.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-16-13-6-2-3-7-14(13)17-10-8-12-5-4-9-15-11-12;/h2-3,6-7,12,15H,4-5,8-11H2,1H3;1H
• InChIKey: YJGZPHRMLBDSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methoxyphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(2-methoxyphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-Methoxyphenyl 2-(3-piperidinyl)ethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560367
• PubChem SID: 162051243
• PubChem CID: 56830111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0274912
• LogD (pH = 7.4): -0.6514412
• Log P: 2.206831
• Molar Refractivity: 68.5598 cm^3
• Polarizability: 27.216017 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false