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

• ChemBase ID: 46936
• Molecular Formular: C20H25BrClNO
• Molecular Mass: 410.7756
• Monoisotopic Mass: 409.08080411
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OC2CNCCC2)cc1)Br.Cl
• Canonical SMILES: Brc1cc(ccc1OC1CCCNC1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C20H24BrNO.ClH/c1-20(2,15-7-4-3-5-8-15)16-10-11-19(18(21)13-16)23-17-9-6-12-22-14-17;/h3-5,7-8,10-11,13,17,22H,6,9,12,14H2,1-2H3;1H
• InChIKey: IXLDBPMEVOEOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560823
• PubChem SID: 162051699
• PubChem CID: 53409536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2015173
• LogD (pH = 7.4): 3.3462634
• Log P: 5.3643484
• Molar Refractivity: 109.3349 cm^3
• Polarizability: 38.710632 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false