2-{2-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46181
• Molecular Formular: C22H29BrClNO
• Molecular Mass: 438.82876
• Monoisotopic Mass: 437.11210423
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(cc1)OCCC1NCCCC1)Br.Cl
• Canonical SMILES: Brc1cc(ccc1OCCC1CCCCN1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C22H28BrNO.ClH/c1-22(2,17-8-4-3-5-9-17)18-11-12-21(20(23)16-18)25-15-13-19-10-6-7-14-24-19;/h3-5,8-9,11-12,16,19,24H,6-7,10,13-15H2,1-2H3;1H
• InChIKey: GYOJPMSMSWPQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560068
• PubChem SID: 162050944
• PubChem CID: 53408948

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.236245
• Log P: 5.868877
• Molar Refractivity: 118.8013 cm^3
• Polarizability: 42.388054 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6433423

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false