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

• ChemBase ID: 22969
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C(Oc1ccc(cc1)C)CC
• Canonical SMILES: CCC(C(=O)Nc1cccc(c1C)N)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O2/c1-4-17(22-14-10-8-12(2)9-11-14)18(21)20-16-7-5-6-15(19)13(16)3/h5-11,17H,4,19H2,1-3H3,(H,20,21)
• InChIKey: QJYYNOFUAIRWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997236
• PubChem SID: 160986276
• PubChem CID: 46735809

CALCULATED PROPERTIES

• Acid pKa: 12.681234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.008382
• LogD (pH = 7.4): 4.0169506
• Log P: 4.017063
• Molar Refractivity: 90.6838 cm^3
• Polarizability: 33.833992 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