2-{[(4-bromophenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 312034
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(Br)ccc(cc1)CNCCO
• Canonical SMILES: OCCNCc1ccc(cc1)Br
• InChI: InChI=1S/C9H12BrNO/c10-9-3-1-8(2-4-9)7-11-5-6-12/h1-4,11-12H,5-7H2
• InChIKey: WXNPLUJAXBAUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(4-bromophenyl)methyl]amino}ethanol
• Synonyms: 2-[(4-bromobenzyl)amino]ethanol hydrochloride

Database IDs

• CAS Number: 774191-64-9
• MDL Number: MFCD04153027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4646738
• LogD (pH = 7.4): -0.05767984
• Log P: 1.6102452
• Molar Refractivity: 53.2211 cm^3
• Polarizability: 20.754108 Å^3
• Polar Surface Area: 32.26 Å^2