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

• ChemBase ID: 46504
• Molecular Formular: C17H28ClNO
• Molecular Mass: 297.86332
• Monoisotopic Mass: 297.1859422
• SMILES: c1(c(OCCC2CNCCC2)cccc1)C(CC)C.Cl
• Canonical SMILES: CCC(c1ccccc1OCCC1CCCNC1)C.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-3-14(2)16-8-4-5-9-17(16)19-12-10-15-7-6-11-18-13-15;/h4-5,8-9,14-15,18H,3,6-7,10-13H2,1-2H3;1H
• InChIKey: ITQDCQNQICJHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560391
• PubChem SID: 162051267
• PubChem CID: 56830141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8197578
• LogD (pH = 7.4): 1.1958079
• Log P: 4.05408
• Molar Refractivity: 80.8884 cm^3
• Polarizability: 32.021572 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false