3-[2-(butan-2-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47195
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: c1(c(C(CC)C)cccc1)OC1CNCCC1.Cl
• Canonical SMILES: CCC(c1ccccc1OC1CCCNC1)C.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-3-12(2)14-8-4-5-9-15(14)17-13-7-6-10-16-11-13;/h4-5,8-9,12-13,16H,3,6-7,10-11H2,1-2H3;1H
• InChIKey: AAJHQBAAHYPMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(butan-2-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(sec-butyl)phenoxy]piperidine hydrochloride
• Synonyms: 3-[2-(sec-Butyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561073
• PubChem SID: 162051958
• PubChem CID: 53409524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43702856
• LogD (pH = 7.4): 1.550819
• Log P: 3.6063135
• Molar Refractivity: 71.2486 cm^3
• Polarizability: 28.328691 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