2-(4-aminophenoxy)-N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 37000
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1ccc(c(c1C)NC(=O)COc1ccc(cc1)N)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)COc1ccc(cc1)N
• InChI: InChI=1S/C16H18N2O2/c1-11-4-3-5-12(2)16(11)18-15(19)10-20-14-8-6-13(17)7-9-14/h3-9H,10,17H2,1-2H3,(H,18,19)
• InChIKey: RWTYHLXFEAOOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)-N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-(4-aminophenoxy)-N-(2,6-dimethylphenyl)acetamide
• Synonyms: 2-(4-Aminophenoxy)-N-(2,6-dimethylphenyl)acetamide

Database IDs

• MDL Number: MFCD06662341
• PubChem SID: 161000307
• PubChem CID: 9430034

CALCULATED PROPERTIES

• Acid pKa: 12.655967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.833749
• LogD (pH = 7.4): 2.924484
• Log P: 2.9257765
• Molar Refractivity: 81.6659 cm^3
• Polarizability: 30.147675 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false