1-(2-bromophenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 311782
• Molecular Formular: C14H20BrNO2
• Molecular Mass: 314.2181
• Monoisotopic Mass: 313.06774089
• SMILES: N1(CC(COc2c(Br)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1Br
• InChI: InChI=1S/C14H20BrNO2/c15-13-6-2-3-7-14(13)18-11-12(17)10-16-8-4-1-5-9-16/h2-3,6-7,12,17H,1,4-5,8-11H2
• InChIKey: KLBCAIPPVSRHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-bromophenoxy)-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-(2-bromophenoxy)-3-piperidin-1-ylpropan-2-ol

Database IDs

• CAS Number: 100794-31-8
• MDL Number: MFCD03670777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23081553
• LogD (pH = 7.4): 1.4617423
• Log P: 2.8230028
• Molar Refractivity: 76.2676 cm^3
• Polarizability: 29.906582 Å^3
• Polar Surface Area: 32.7 Å^2