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

• ChemBase ID: 46141
• Molecular Formular: C17H27BrClNO
• Molecular Mass: 376.75938
• Monoisotopic Mass: 375.09645417
• SMILES: c1(cc(ccc1OCCC1NCCCC1)C(CC)C)Br.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OCCC1CCCCN1)C.Cl
• InChI: InChI=1S/C17H26BrNO.ClH/c1-3-13(2)14-7-8-17(16(18)12-14)20-11-9-15-6-4-5-10-19-15;/h7-8,12-13,15,19H,3-6,9-11H2,1-2H3;1H
• InChIKey: VHWCCEKBMPXABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560028
• PubChem SID: 162050904
• PubChem CID: 53408950

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6540598
• LogD (pH = 7.4): 2.2469625
• Log P: 4.8795943
• Molar Refractivity: 88.3378 cm^3
• Polarizability: 34.663277 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