4-[2-(2-bromo-4-tert-butylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46163
• Molecular Formular: C17H27BrClNO
• Molecular Mass: 376.75938
• Monoisotopic Mass: 375.09645417
• SMILES: c1(cc(c(cc1)OCCC1CCNCC1)Br)C(C)(C)C.Cl
• Canonical SMILES: Brc1cc(ccc1OCCC1CCNCC1)C(C)(C)C.Cl
• InChI: InChI=1S/C17H26BrNO.ClH/c1-17(2,3)14-4-5-16(15(18)12-14)20-11-8-13-6-9-19-10-7-13;/h4-5,12-13,19H,6-11H2,1-3H3;1H
• InChIKey: JLXKCFKWJPEYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560050
• PubChem SID: 162050926
• PubChem CID: 53410060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3687716
• LogD (pH = 7.4): 1.8251616
• Log P: 4.6003575
• Molar Refractivity: 88.4623 cm^3
• Polarizability: 34.662643 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false