4-[2-(2-tert-butylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46495
• Molecular Formular: C17H28ClNO
• Molecular Mass: 297.86332
• Monoisotopic Mass: 297.1859422
• SMILES: c1(C(C)(C)C)c(OCCC2CCNCC2)cccc1.Cl
• Canonical SMILES: CC(c1ccccc1OCCC1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-17(2,3)15-6-4-5-7-16(15)19-13-10-14-8-11-18-12-9-14;/h4-7,14,18H,8-13H2,1-3H3;1H
• InChIKey: CFOQWCLZQMHOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-tert-butylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(2-tert-butylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-{2-[2-(tert-Butyl)phenoxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560382
• PubChem SID: 162051258
• PubChem CID: 56830130

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.600019
• LogD (pH = 7.4): 1.0564089
• Log P: 3.8316047
• Molar Refractivity: 80.8395 cm^3
• Polarizability: 32.020912 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false