2-({2-[(1-bromonaphthalen-2-yl)oxy]ethyl}amino)ethan-1-ol

• ChemBase ID: 311861
• Molecular Formular: C14H16BrNO2
• Molecular Mass: 310.18634
• Monoisotopic Mass: 309.03644076
• SMILES: c1(c2c(ccc1OCCNCCO)cccc2)Br
• Canonical SMILES: OCCNCCOc1ccc2c(c1Br)cccc2
• InChI: InChI=1S/C14H16BrNO2/c15-14-12-4-2-1-3-11(12)5-6-13(14)18-10-8-16-7-9-17/h1-6,16-17H,7-10H2
• InChIKey: QYNCHTUAIQQTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1-bromonaphthalen-2-yl)oxy]ethyl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-[(1-bromonaphthalen-2-yl)oxy]ethyl}amino)ethanol
• Synonyms: 2-({2-[(1-bromo-2-naphthyl)oxy]ethyl}amino)ethanol

Database IDs

• CAS Number: 884497-66-9
• MDL Number: MFCD03710030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51502484
• LogD (pH = 7.4): 0.96216214
• Log P: 2.5192986
• Molar Refractivity: 75.6109 cm^3
• Polarizability: 30.700829 Å^3
• Polar Surface Area: 41.49 Å^2