3-{2-[2-(butan-2-yl)-4-chlorophenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46244
• Molecular Formular: C17H27Cl2NO
• Molecular Mass: 332.30838
• Monoisotopic Mass: 331.14696985
• SMILES: c1(c(ccc(c1)Cl)OCCC1CNCCC1)C(CC)C.Cl
• Canonical SMILES: CCC(c1cc(Cl)ccc1OCCC1CCCNC1)C.Cl
• InChI: InChI=1S/C17H26ClNO.ClH/c1-3-13(2)16-11-15(18)6-7-17(16)20-10-8-14-5-4-9-19-12-14;/h6-7,11,13-14,19H,3-5,8-10,12H2,1-2H3;1H
• InChIKey: VDECXKGHHIRCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(butan-2-yl)-4-chlorophenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[4-chloro-2-(sec-butyl)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-{2-[2-(sec-Butyl)-4-chlorophenoxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560131
• PubChem SID: 162051007
• PubChem CID: 53409632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4238025
• LogD (pH = 7.4): 1.7998526
• Log P: 4.6581244
• Molar Refractivity: 85.6932 cm^3
• Polarizability: 33.840378 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