2-[(3-amino-4-methoxyphenyl)amino]ethan-1-ol

• ChemBase ID: 294162
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: COc1ccc(NCCO)cc1N
• Canonical SMILES: OCCNc1ccc(c(c1)N)OC
• InChI: InChI=1S/C9H14N2O2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3
• InChIKey: SBUMIGFDXJIPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-4-methoxyphenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3-amino-4-methoxyphenyl)amino]ethanol
• Synonyms: 2-((3-Amino-4-methoxyphenyl)amino)ethanol

Database IDs

• CAS Number: 83763-47-7
• MDL Number: MFCD10566418
• PubChem SID: 180679693
• PubChem CID: 3019283

CALCULATED PROPERTIES

• Acid pKa: 15.588411
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.55643576
• LogD (pH = 7.4): -0.23669563
• Log P: -0.2306753
• Molar Refractivity: 53.7077 cm^3
• Polarizability: 19.435335 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%