3-[2-(2,3-dimethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46512
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: c1(c(OCCC2CNCCC2)cccc1C)C.Cl
• Canonical SMILES: Cc1cccc(c1C)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-12-5-3-7-15(13(12)2)17-10-8-14-6-4-9-16-11-14;/h3,5,7,14,16H,4,6,8-11H2,1-2H3;1H
• InChIKey: ARIONCPBNGWVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,3-dimethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(2,3-dimethylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(2,3-Dimethylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560399
• PubChem SID: 162051275
• PubChem CID: 56830151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15702277
• LogD (pH = 7.4): 0.5330728
• Log P: 3.391345
• Molar Refractivity: 72.179 cm^3
• Polarizability: 28.250795 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