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

• ChemBase ID: 47810
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(c(cc(cc1)N)C)N(CCO)C
• Canonical SMILES: OCCN(c1ccc(cc1C)N)C
• InChI: InChI=1S/C10H16N2O/c1-8-7-9(11)3-4-10(8)12(2)5-6-13/h3-4,7,13H,5-6,11H2,1-2H3
• InChIKey: QRBAKWPDKXIWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11642959
• PubChem SID: 162052573
• PubChem CID: 43345905

CALCULATED PROPERTIES

• Acid pKa: 15.579808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31853545
• LogD (pH = 7.4): 1.0500778
• Log P: 1.0756831
• Molar Refractivity: 56.5205 cm^3
• Polarizability: 20.514215 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