5-N,5-N-diethyl-2,1,3-benzoxadiazole-4,5-diamine

• ChemBase ID: 121946
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c12c(c(ccc1non2)N(CC)CC)N
• Canonical SMILES: CCN(c1ccc2c(c1N)non2)CC
• InChI: InChI=1S/C10H14N4O/c1-3-14(4-2)8-6-5-7-10(9(8)11)13-15-12-7/h5-6H,3-4,11H2,1-2H3
• InChIKey: GJFQGIDAXKOEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-N,5-N-diethyl-2,1,3-benzoxadiazole-4,5-diamine
• IUPAC Traditional name: 5-N,5-N-diethyl-2,1,3-benzoxadiazole-4,5-diamine
• Synonyms: N5,N5-diethylbenzo[c][1,2,5]oxadiazole-4,5-diamine

Database IDs

• PubChem SID: 162216299
• PubChem CID: 666403

CALCULATED PROPERTIES

• Acid pKa: 15.562865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3154119
• LogD (pH = 7.4): 1.3159949
• Log P: 1.3160024
• Molar Refractivity: 60.761 cm^3
• Polarizability: 22.598955 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true