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

• ChemBase ID: 46165
• Molecular Formular: C17H27BrClNO
• Molecular Mass: 376.75938
• Monoisotopic Mass: 375.09645417
• SMILES: c1(cc(c(cc1)OCCC1NCCCC1)Br)C(C)(C)C.Cl
• Canonical SMILES: Brc1cc(ccc1OCCC1CCCCN1)C(C)(C)C.Cl
• InChI: InChI=1S/C17H26BrNO.ClH/c1-17(2,3)13-7-8-16(15(18)12-13)20-11-9-14-6-4-5-10-19-14;/h7-8,12,14,19H,4-6,9-11H2,1-3H3;1H
• InChIKey: LUWZPUXHKIQUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560052
• PubChem SID: 162050928
• PubChem CID: 53408952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5095383
• LogD (pH = 7.4): 2.102441
• Log P: 4.735073
• Molar Refractivity: 88.2119 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