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

• ChemBase ID: 46203
• Molecular Formular: C17H27Cl2NO
• Molecular Mass: 332.30838
• Monoisotopic Mass: 331.14696985
• SMILES: c1(cc(ccc1OCCC1CCNCC1)C(CC)C)Cl.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)OCCC1CCNCC1)C.Cl
• InChI: InChI=1S/C17H26ClNO.ClH/c1-3-13(2)15-4-5-17(16(18)12-15)20-11-8-14-6-9-19-10-7-14;/h4-5,12-14,19H,3,6-11H2,1-2H3;1H
• InChIKey: IMSZRGLUICHENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560090
• PubChem SID: 162050966
• PubChem CID: 53410072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3485851
• LogD (pH = 7.4): 1.8049752
• Log P: 4.580171
• Molar Refractivity: 85.7702 cm^3
• Polarizability: 33.86602 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