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

• ChemBase ID: 47017
• Molecular Formular: C15H23Cl2NO
• Molecular Mass: 304.25522
• Monoisotopic Mass: 303.11566972
• SMILES: c1(c(cc(cc1)Cl)C(CC)C)OC1CCNCC1.Cl
• Canonical SMILES: CCC(c1cc(Cl)ccc1OC1CCNCC1)C.Cl
• InChI: InChI=1S/C15H22ClNO.ClH/c1-3-11(2)14-10-12(16)4-5-15(14)18-13-6-8-17-9-7-13;/h4-5,10-11,13,17H,3,6-9H2,1-2H3;1H
• InChIKey: FXYMZRXKJKZGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560904
• PubChem SID: 162051780
• PubChem CID: 56830892

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54555655
• LogD (pH = 7.4): 1.3898753
• Log P: 3.7529552
• Molar Refractivity: 76.2742 cm^3
• Polarizability: 30.153742 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false