4-[2-bromo-4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 46999
• Molecular Formular: C17H27BrClNO
• Molecular Mass: 376.75938
• Monoisotopic Mass: 375.09645417
• SMILES: c1(cc(c(OCC2CCNCC2)cc1)Br)C(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OCC1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C17H26BrNO.ClH/c1-4-17(2,3)14-5-6-16(15(18)11-14)20-12-13-7-9-19-10-8-13;/h5-6,11,13,19H,4,7-10,12H2,1-3H3;1H
• InChIKey: SCCPVCNISPLQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-bromo-4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-bromo-4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride
• Synonyms: 4-{[2-Bromo-4-(tert-pentyl)phenoxy]-methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560886
• PubChem SID: 162051762
• PubChem CID: 53410029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4468901
• LogD (pH = 7.4): 1.907661
• Log P: 4.678311
• Molar Refractivity: 88.3853 cm^3
• Polarizability: 34.66247 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