4-(4-aminophenyl)-7-[2-(dimethylamino)ethoxy]-1,2-benzoxazol-3-amine

• ChemBase ID: 71192
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: Nc1noc2c1c(ccc2OCCN(C)C)c1ccc(cc1)N
• Canonical SMILES: CN(CCOc1ccc(c2c1onc2N)c1ccc(cc1)N)C
• InChI: InChI=1S/C17H20N4O2/c1-21(2)9-10-22-14-8-7-13(11-3-5-12(18)6-4-11)15-16(14)23-20-17(15)19/h3-8H,9-10,18H2,1-2H3,(H2,19,20)
• InChIKey: DUUDTAUUXIOBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)-7-[2-(dimethylamino)ethoxy]-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 4-(4-aminophenyl)-7-[2-(dimethylamino)ethoxy]-1,2-benzoxazol-3-amine
• Synonyms: 4-(4-Amino-phenyl)-7-(2-dimethylamino-ethoxy)-benzo[d]isoxazol-3-ylamine

Database IDs

• PubChem SID: 162103587
• PubChem CID: 71299879

CALCULATED PROPERTIES

• Acid pKa: 17.269184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.170594
• LogD (pH = 7.4): 0.5639125
• Log P: 1.8014734
• Molar Refractivity: 93.1605 cm^3
• Polarizability: 36.655685 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false