4-(4-bromo-2-tert-butylphenoxy)piperidine hydrochloride

• ChemBase ID: 46897
• Molecular Formular: C15H23BrClNO
• Molecular Mass: 348.70622
• Monoisotopic Mass: 347.06515404
• SMILES: c1(c(OC2CCNCC2)ccc(c1)Br)C(C)(C)C.Cl
• Canonical SMILES: Brc1ccc(c(c1)C(C)(C)C)OC1CCNCC1.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-15(2,3)13-10-11(16)4-5-14(13)18-12-6-8-17-9-7-12;/h4-5,10,12,17H,6-9H2,1-3H3;1H
• InChIKey: BBVJSKSDPCOLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-2-tert-butylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-bromo-2-tert-butylphenoxy)piperidine hydrochloride
• Synonyms: 4-[4-Bromo-2-(tert-butyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560784
• PubChem SID: 162051660
• PubChem CID: 56830706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56574297
• LogD (pH = 7.4): 1.4100616
• Log P: 3.7731416
• Molar Refractivity: 78.9663 cm^3
• Polarizability: 30.98936 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false