3-[2-bromo-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 46938
• Molecular Formular: C21H27BrClNO
• Molecular Mass: 424.80218
• Monoisotopic Mass: 423.09645417
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OCC2CNCCC2)cc1)Br.Cl
• Canonical SMILES: Brc1cc(ccc1OCC1CCCNC1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C21H26BrNO.ClH/c1-21(2,17-8-4-3-5-9-17)18-10-11-20(19(22)13-18)24-15-16-7-6-12-23-14-16;/h3-5,8-11,13,16,23H,6-7,12,14-15H2,1-2H3;1H
• InChIKey: WRYXAJRIDYNGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-bromo-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride
• Synonyms: 3-{[2-Bromo-4-(1-methyl-1-phenylethyl)phenoxy]-methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560825
• PubChem SID: 162051701
• PubChem CID: 53409585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1872158
• LogD (pH = 7.4): 2.8448033
• Log P: 5.409103
• Molar Refractivity: 114.2749 cm^3
• Polarizability: 40.549107 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false