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

• ChemBase ID: 47016
• Molecular Formular: C15H23Cl2NO
• Molecular Mass: 304.25522
• Monoisotopic Mass: 303.11566972
• SMILES: c1(c(cc(cc1)Cl)C(CC)C)OC1CNCCC1.Cl
• Canonical SMILES: CCC(c1cc(Cl)ccc1OC1CCCNC1)C.Cl
• InChI: InChI=1S/C15H22ClNO.ClH/c1-3-11(2)14-9-12(16)6-7-15(14)18-13-5-4-8-17-10-13;/h6-7,9,11,13,17H,3-5,8,10H2,1-2H3;1H
• InChIKey: OKWJMAVOTZJYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560903
• PubChem SID: 162051779
• PubChem CID: 56830890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0421988
• LogD (pH = 7.4): 2.1615872
• Log P: 4.210358
• Molar Refractivity: 76.0534 cm^3
• Polarizability: 30.153715 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