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

• ChemBase ID: 47684
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(c(cc(cc1)C)N)N(CCO)C
• Canonical SMILES: OCCN(c1ccc(cc1N)C)C
• InChI: InChI=1S/C10H16N2O/c1-8-3-4-10(9(11)7-8)12(2)5-6-13/h3-4,7,13H,5-6,11H2,1-2H3
• InChIKey: FLROENHHVAOQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11645572
• PubChem SID: 162052447
• PubChem CID: 43168908

CALCULATED PROPERTIES

• Acid pKa: 15.579746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0440533
• LogD (pH = 7.4): 1.07527
• Log P: 1.0756831
• Molar Refractivity: 56.5205 cm^3
• Polarizability: 20.514908 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