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

• ChemBase ID: 46966
• Molecular Formular: C15H23Cl2NO
• Molecular Mass: 304.25522
• Monoisotopic Mass: 303.11566972
• SMILES: c1(c(cc(cc1)C(CC)C)Cl)OC1CNCCC1.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)OC1CCCNC1)C.Cl
• InChI: InChI=1S/C15H22ClNO.ClH/c1-3-11(2)12-6-7-15(14(16)9-12)18-13-5-4-8-17-10-13;/h6-7,9,11,13,17H,3-5,8,10H2,1-2H3;1H
• InChIKey: XCFPSMKPPGNZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560853
• PubChem SID: 162051729
• PubChem CID: 56830813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0476365
• LogD (pH = 7.4): 2.1928852
• Log P: 4.210358
• Molar Refractivity: 76.0534 cm^3
• Polarizability: 30.179274 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