2-[(2-amino-4-bromophenyl)(ethyl)amino]ethan-1-ol

• ChemBase ID: 47900
• Molecular Formular: C10H15BrN2O
• Molecular Mass: 259.1429
• Monoisotopic Mass: 258.03677511
• SMILES: c1(c(ccc(c1)Br)N(CCO)CC)N
• Canonical SMILES: OCCN(c1ccc(cc1N)Br)CC
• InChI: InChI=1S/C10H15BrN2O/c1-2-13(5-6-14)10-4-3-8(11)7-9(10)12/h3-4,7,14H,2,5-6,12H2,1H3
• InChIKey: XMJPJXOMPVLHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-4-bromophenyl)(ethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-amino-4-bromophenyl)(ethyl)amino]ethanol
• Synonyms: 2-(2-Amino-4-bromoethylanilino)-1-ethanol

Database IDs

• MDL Number: MFCD12813171
• PubChem SID: 162052663
• PubChem CID: 56828935

CALCULATED PROPERTIES

• Acid pKa: 15.579177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6839225
• LogD (pH = 7.4): 1.687773
• Log P: 1.6878223
• Molar Refractivity: 63.8507 cm^3
• Polarizability: 23.387207 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false