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

• ChemBase ID: 88541
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: N(c1c(cccc1)N)CCO
• Canonical SMILES: OCCNc1ccccc1N
• InChI: InChI=1S/C8H12N2O/c9-7-3-1-2-4-8(7)10-5-6-11/h1-4,10-11H,5-6,9H2
• InChIKey: SVSMZBHIKNYPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-aminophenyl)amino]ethanol
• Synonyms: 2-(2-Aminoanilino)ethan-1-ol; 2-[(2-Hydroxyethyl)amino]aniline; N1-(2-Hydroxyethyl)benzene-1,2-diamine; 2-[(2-Aminophenyl)amino]ethan-1-ol

Database IDs

• CAS Number: 4926-58-3
• PubChem SID: 162075481
• PubChem CID: 2114032

CALCULATED PROPERTIES

• Acid pKa: 15.588337
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.12451224
• LogD (pH = 7.4): -0.073692076
• Log P: -0.07300402
• Molar Refractivity: 47.2445 cm^3
• Polarizability: 16.909561 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant