N-[3-(4-amino-3-methylphenoxy)phenyl]acetamide

• ChemBase ID: 20530
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(Nc1cc(Oc2cc(c(cc2)N)C)ccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)Oc1ccc(c(c1)C)N
• InChI: InChI=1S/C15H16N2O2/c1-10-8-14(6-7-15(10)16)19-13-5-3-4-12(9-13)17-11(2)18/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: QBTOSAWUFMCTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-amino-3-methylphenoxy)phenyl]acetamide
• IUPAC Traditional name: N-[3-(4-amino-3-methylphenoxy)phenyl]acetamide
• Synonyms: N-[3-(4-Amino-3-methylphenoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD08686823
• PubChem SID: 160983837
• PubChem CID: 26190315

CALCULATED PROPERTIES

• Acid pKa: 13.915481
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3762555
• LogD (pH = 7.4): 2.3954878
• Log P: 2.3957388
• Molar Refractivity: 76.9034 cm^3
• Polarizability: 28.437511 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false