3-(2-bromo-4-methylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 20669
• Molecular Formular: C13H19BrClNO
• Molecular Mass: 320.65306
• Monoisotopic Mass: 319.03385391
• SMILES: c1(c(OCC2CNCCC2)ccc(c1)C)Br.Cl
• Canonical SMILES: Cc1ccc(c(c1)Br)OCC1CCCNC1.Cl
• InChI: InChI=1S/C13H18BrNO.ClH/c1-10-4-5-13(12(14)7-10)16-9-11-3-2-6-15-8-11;/h4-5,7,11,15H,2-3,6,8-9H2,1H3;1H
• InChIKey: HLNJZTCTQJNNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-methylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-methylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(2-Bromo-4-methylphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD09800635
• PubChem SID: 160983976
• PubChem CID: 45075314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.021777034
• LogD (pH = 7.4): 0.67936444
• Log P: 3.2436643
• Molar Refractivity: 70.0608 cm^3
• Polarizability: 27.3368 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