2-{[(2-bromophenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 264078
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(c(Br)cccc1)CNCCO
• Canonical SMILES: OCCNCc1ccccc1Br
• InChI: InChI=1S/C9H12BrNO/c10-9-4-2-1-3-8(9)7-11-5-6-12/h1-4,11-12H,5-7H2
• InChIKey: GOTOOAFMQJAGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-bromophenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(2-bromophenyl)methyl]amino}ethanol
• Synonyms: 2-{[(2-bromophenyl)methyl]amino}ethan-1-ol

Database IDs

• MDL Number: MFCD10694378
• PubChem SID: 164319988
• PubChem CID: 12630418

CALCULATED PROPERTIES

• Acid pKa: 15.601624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9735545
• LogD (pH = 7.4): 0.7561685
• Log P: 1.6102452
• Molar Refractivity: 53.2211 cm^3
• Polarizability: 20.754942 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%