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

• ChemBase ID: 47895
• Molecular Formular: C9H13BrN2O
• Molecular Mass: 245.11632
• Monoisotopic Mass: 244.02112505
• SMILES: c1(c(ccc(c1)Br)N(CCO)C)N
• Canonical SMILES: OCCN(c1ccc(cc1N)Br)C
• InChI: InChI=1S/C9H13BrN2O/c1-12(4-5-13)9-3-2-7(10)6-8(9)11/h2-3,6,13H,4-5,11H2,1H3
• InChIKey: GEDJRGUUXSSNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11642965
• PubChem SID: 162052658
• PubChem CID: 43345909

CALCULATED PROPERTIES

• Acid pKa: 15.579746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3278619
• LogD (pH = 7.4): 1.3309745
• Log P: 1.3310143
• Molar Refractivity: 59.1021 cm^3
• Polarizability: 21.570518 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false