N-(4-amino-2-methylphenyl)-2-(3-methylphenoxy)butanamide

• ChemBase ID: 23072
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C(Oc1cc(ccc1)C)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1C)N)Oc1cccc(c1)C
• InChI: InChI=1S/C18H22N2O2/c1-4-17(22-15-7-5-6-12(2)10-15)18(21)20-16-9-8-14(19)11-13(16)3/h5-11,17H,4,19H2,1-3H3,(H,20,21)
• InChIKey: CIFQRICBMHJENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-(3-methylphenoxy)butanamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(3-methylphenoxy)butanamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-(3-methylphenoxy)-butanamide

Database IDs

• MDL Number: MFCD09997281
• PubChem SID: 160986379
• PubChem CID: 46735820

CALCULATED PROPERTIES

• Acid pKa: 13.038287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0001693
• LogD (pH = 7.4): 4.016845
• Log P: 4.017063
• Molar Refractivity: 90.6838 cm^3
• Polarizability: 33.833534 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false