3-(4-bromo-2-methylphenoxy)piperidine

• ChemBase ID: 20917
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: c1(c(cc(cc1)Br)C)OC1CNCCC1
• Canonical SMILES: Brc1ccc(c(c1)C)OC1CCCNC1
• InChI: InChI=1S/C12H16BrNO/c1-9-7-10(13)4-5-12(9)15-11-3-2-6-14-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3
• InChIKey: WEMGTNQNEPZEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-methylphenoxy)piperidine
• IUPAC Traditional name: 3-(4-bromo-2-methylphenoxy)piperidine
• Synonyms: 3-(4-Bromo-2-methylphenoxy)piperidine

Database IDs

• MDL Number: MFCD08687029
• PubChem SID: 160984224
• PubChem CID: 24902312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.029476613
• LogD (pH = 7.4): 1.1425235
• Log P: 3.1989098
• Molar Refractivity: 65.1208 cm^3
• Polarizability: 25.502874 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false