1-N,4-N-bis(2,4-diaminophenyl)benzene-1,4-dicarboxamide

• ChemBase ID: 37016
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1c(ccc(c1)C(=O)Nc1c(cc(cc1)N)N)C(=O)Nc1c(cc(cc1)N)N
• Canonical SMILES: Nc1ccc(c(c1)N)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1N)N
• InChI: InChI=1S/C20H20N6O2/c21-13-5-7-17(15(23)9-13)25-19(27)11-1-2-12(4-3-11)20(28)26-18-8-6-14(22)10-16(18)24/h1-10H,21-24H2,(H,25,27)(H,26,28)
• InChIKey: QEOFJTOVANPUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,4-N-bis(2,4-diaminophenyl)benzene-1,4-dicarboxamide
• IUPAC Traditional name: 1-N,4-N-bis(2,4-diaminophenyl)benzene-1,4-dicarboxamide
• Synonyms: N,N'-Bis(2,4-diaminophenyl)terephthalamide

Database IDs

• MDL Number: MFCD00601721
• PubChem SID: 161000323
• PubChem CID: 3089140

CALCULATED PROPERTIES

• Acid pKa: 11.978451
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 0.7774532
• LogD (pH = 7.4): 0.8404665
• Log P: 0.84131163
• Molar Refractivity: 115.9266 cm^3
• Polarizability: 40.108128 Å^3
• Polar Surface Area: 162.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false