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

• ChemBase ID: 46996
• Molecular Formular: C16H25BrClNO
• Molecular Mass: 362.7328
• Monoisotopic Mass: 361.08080411
• SMILES: c1(c(cc(C(CC)(C)C)cc1)Br)OC1CNCCC1.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OC1CCCNC1)(C)C.Cl
• InChI: InChI=1S/C16H24BrNO.ClH/c1-4-16(2,3)12-7-8-15(14(17)10-12)19-13-6-5-9-18-11-13;/h7-8,10,13,18H,4-6,9,11H2,1-3H3;1H
• InChIKey: MCUUDVVPSCUNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]piperidine hydrochloride
• Synonyms: 2-Bromo-4-(tert-pentyl)phenyl 3-piperidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560883
• PubChem SID: 162051759
• PubChem CID: 56830866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5114139
• LogD (pH = 7.4): 2.6521513
• Log P: 4.675113
• Molar Refractivity: 83.3465 cm^3
• Polarizability: 32.828102 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false