4-[2-(2,4-dimethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46519
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: c1(c(ccc(c1)C)OCCC1CCNCC1)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-12-3-4-15(13(2)11-12)17-10-7-14-5-8-16-9-6-14;/h3-4,11,14,16H,5-10H2,1-2H3;1H
• InChIKey: PCVKWJHMHOLIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dimethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2,4-dimethylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(2,4-Dimethylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560406
• PubChem SID: 162051282
• PubChem CID: 56830162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08180546
• LogD (pH = 7.4): 0.53819543
• Log P: 3.3133912
• Molar Refractivity: 72.256 cm^3
• Polarizability: 28.25025 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