4-amino-N-[4-(diethylamino)phenyl]benzamide

• ChemBase ID: 23401
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: C(=O)(Nc1ccc(N(CC)CC)cc1)c1ccc(N)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NC(=O)c1ccc(cc1)N)CC
• InChI: InChI=1S/C17H21N3O/c1-3-20(4-2)16-11-9-15(10-12-16)19-17(21)13-5-7-14(18)8-6-13/h5-12H,3-4,18H2,1-2H3,(H,19,21)
• InChIKey: UAAWXGXBVOORIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[4-(diethylamino)phenyl]benzamide
• IUPAC Traditional name: 4-amino-N-[4-(diethylamino)phenyl]benzamide
• Synonyms: 4-Amino-N-[4-(diethylamino)phenyl]benzamide

Database IDs

• MDL Number: MFCD09997448
• PubChem SID: 160986708
• PubChem CID: 28306780

CALCULATED PROPERTIES

• Acid pKa: 13.107711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7890186
• LogD (pH = 7.4): 3.0532103
• Log P: 3.0578644
• Molar Refractivity: 90.2177 cm^3
• Polarizability: 32.58894 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false