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

• ChemBase ID: 47766
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(N(CCO)CC)ccc(N)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)N)CC
• InChI: InChI=1S/C10H16N2O/c1-2-12(7-8-13)10-5-3-9(11)4-6-10/h3-6,13H,2,7-8,11H2,1H3
• InChIKey: WFXLRLQSHRNHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01006065
• PubChem SID: 162052529
• PubChem CID: 66713

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27014092
• LogD (pH = 7.4): 0.9003304
• Log P: 0.91906965
• Molar Refractivity: 56.2279 cm^3
• Polarizability: 20.591831 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