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

• ChemBase ID: 46229
• Molecular Formular: C18H29BrClNO
• Molecular Mass: 390.78596
• Monoisotopic Mass: 389.11210423
• SMILES: c1(cc(c(cc1)OCCC1NCCCC1)Br)C(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OCCC1CCCCN1)(C)C.Cl
• InChI: InChI=1S/C18H28BrNO.ClH/c1-4-18(2,3)14-8-9-17(16(19)13-14)21-12-10-15-7-5-6-11-20-15;/h8-9,13,15,20H,4-7,10-12H2,1-3H3;1H
• InChIKey: AGYLFYXPBMWMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560116
• PubChem SID: 162050992
• PubChem CID: 53408954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9541069
• LogD (pH = 7.4): 2.5470097
• Log P: 5.1796417
• Molar Refractivity: 92.8129 cm^3
• Polarizability: 36.497753 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false