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

• ChemBase ID: 46509
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: N1C(CCOc2c(C)cccc2)CCCC1.Cl
• Canonical SMILES: Cc1ccccc1OCCC1CCCCN1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-12-6-2-3-8-14(12)16-11-9-13-7-4-5-10-15-13;/h2-3,6,8,13,15H,4-5,7,9-11H2,1H3;1H
• InChIKey: JQZRJAVWRLWVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560396
• PubChem SID: 162051272
• PubChem CID: 56830148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29084927
• LogD (pH = 7.4): 0.30205333
• Log P: 2.9346855
• Molar Refractivity: 66.9644 cm^3
• Polarizability: 26.48458 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