N-(5-amino-2-methylphenyl)-2-(4-methylphenoxy)butanamide

• ChemBase ID: 22759
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1cc(N)ccc1C)C(Oc1ccc(cc1)C)CC
• Canonical SMILES: CCC(C(=O)Nc1cc(N)ccc1C)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O2/c1-4-17(22-15-9-5-12(2)6-10-15)18(21)20-16-11-14(19)8-7-13(16)3/h5-11,17H,4,19H2,1-3H3,(H,20,21)
• InChIKey: GEGSFFUESWSSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-(4-methylphenoxy)butanamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-(4-methylphenoxy)butanamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-(4-methylphenoxy)-butanamide

Database IDs

• MDL Number: MFCD09997128
• PubChem SID: 160986066
• PubChem CID: 46735784

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.658443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9895117
• LogD (pH = 7.4): 4.0167027
• Log P: 4.017063
• Molar Refractivity: 90.6838 cm^3
• Polarizability: 33.83313 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false