N-(3-amino-2-methylphenyl)-2-(2,6-dimethylphenoxy)propanamide

• ChemBase ID: 22998
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C(Oc1c(cccc1C)C)C
• Canonical SMILES: CC(C(=O)Nc1cccc(c1C)N)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H22N2O2/c1-11-7-5-8-12(2)17(11)22-14(4)18(21)20-16-10-6-9-15(19)13(16)3/h5-10,14H,19H2,1-4H3,(H,20,21)
• InChIKey: OBIKKAHJEVHJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-(2,6-dimethylphenoxy)propanamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-(2,6-dimethylphenoxy)propanamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-(2,6-dimethylphenoxy) propanamide

Database IDs

• MDL Number: MFCD09738414
• PubChem SID: 160986305
• PubChem CID: 16791614

CALCULATED PROPERTIES

• Acid pKa: 12.807705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.000581
• LogD (pH = 7.4): 4.007867
• Log P: 4.007962
• Molar Refractivity: 91.201 cm^3
• Polarizability: 33.758343 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