N-(3-amino-2-methylphenyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 22943
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(c(NC(=O)COc2c(OC)cccc2)cccc1N)C
• Canonical SMILES: COc1ccccc1OCC(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C16H18N2O3/c1-11-12(17)6-5-7-13(11)18-16(19)10-21-15-9-4-3-8-14(15)20-2/h3-9H,10,17H2,1-2H3,(H,18,19)
• InChIKey: PEWJPNJUZIIFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-(2-methoxyphenoxy)-acetamide

Database IDs

• MDL Number: MFCD09736239
• PubChem SID: 160986250
• PubChem CID: 16789473

CALCULATED PROPERTIES

• Acid pKa: 12.599497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2483892
• LogD (pH = 7.4): 2.2546015
• Log P: 2.254684
• Molar Refractivity: 83.0879 cm^3
• Polarizability: 30.90371 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false