4-[2-bromo-4-(butan-2-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 46887
• Molecular Formular: C15H23BrClNO
• Molecular Mass: 348.70622
• Monoisotopic Mass: 347.06515404
• SMILES: c1(c(cc(cc1)C(CC)C)Br)OC1CCNCC1.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OC1CCNCC1)C.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-3-11(2)12-4-5-15(14(16)10-12)18-13-6-8-17-9-7-13;/h4-5,10-11,13,17H,3,6-9H2,1-2H3;1H
• InChIKey: HWUFXHLAXLGEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560774
• PubChem SID: 162051650
• PubChem CID: 56830690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7102645
• LogD (pH = 7.4): 1.5545835
• Log P: 3.917663
• Molar Refractivity: 79.0922 cm^3
• Polarizability: 30.996054 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