3-amino-N-(2,6-diethylphenyl)benzamide

• ChemBase ID: 56139
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c1(cccc(c1)C(=O)Nc1c(cccc1CC)CC)N
• Canonical SMILES: CCc1cccc(c1NC(=O)c1cccc(c1)N)CC
• InChI: InChI=1S/C17H20N2O/c1-3-12-7-5-8-13(4-2)16(12)19-17(20)14-9-6-10-15(18)11-14/h5-11H,3-4,18H2,1-2H3,(H,19,20)
• InChIKey: UVELTHPUYZPJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,6-diethylphenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(2,6-diethylphenyl)benzamide
• Synonyms: 3-Amino-N-(2,6-diethylphenyl)benzamide

Database IDs

• MDL Number: MFCD03070709
• PubChem SID: 162060902
• PubChem CID: 2301372

CALCULATED PROPERTIES

• Acid pKa: 12.311445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1499867
• LogD (pH = 7.4): 4.152152
• Log P: 4.152185
• Molar Refractivity: 85.5763 cm^3
• Polarizability: 31.305513 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false