2-[(4-amino-3-methylphenyl)(ethyl)amino]ethan-1-ol

• ChemBase ID: 47871
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1(cc(c(cc1)N)C)N(CCO)CC
• Canonical SMILES: OCCN(c1ccc(c(c1)C)N)CC
• InChI: InChI=1S/C11H18N2O/c1-3-13(6-7-14)10-4-5-11(12)9(2)8-10/h4-5,8,14H,3,6-7,12H2,1-2H3
• InChIKey: QTLHLXYADXCVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-3-methylphenyl)(ethyl)amino]ethan-1-ol
• IUPAC Traditional name: CD 4 color developer
• Synonyms: 2-[4-Amino(ethyl)-3-methylanilino]-1-ethanol

Database IDs

• MDL Number: MFCD00476518
• PubChem SID: 162052634
• PubChem CID: 75383

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8261057
• LogD (pH = 7.4): 1.4160429
• Log P: 1.4324911
• Molar Refractivity: 61.2691 cm^3
• Polarizability: 22.357157 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