2-[(2-aminophenyl)(methyl)amino]ethan-1-ol

• ChemBase ID: 47586
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(N(CCO)C)c(N)cccc1
• Canonical SMILES: OCCN(c1ccccc1N)C
• InChI: InChI=1S/C9H14N2O/c1-11(6-7-12)9-5-3-2-4-8(9)10/h2-5,12H,6-7,10H2,1H3
• InChIKey: PGHNSQXARUHJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-aminophenyl)(methyl)amino]ethanol
• Synonyms: 2-[2-Amino(methyl)anilino]-1-ethanol

Database IDs

• MDL Number: MFCD11642970
• PubChem SID: 162052349
• PubChem CID: 13450235

CALCULATED PROPERTIES

• Acid pKa: 15.579746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5414524
• LogD (pH = 7.4): 0.56199336
• Log P: 0.5622617
• Molar Refractivity: 51.4793 cm^3
• Polarizability: 18.750818 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