1-({amino[(3,4-dichlorophenyl)amino]methylidene}amino)-N'-(propan-2-yl)methanimidamide

• ChemBase ID: 130305
• Molecular Formular: C11H15Cl2N5
• Molecular Mass: 288.1763
• Monoisotopic Mass: 287.07045087
• SMILES: Clc1ccc(N/C(=N/C(=N/C(C)C)/N)/N)cc1Cl
• Canonical SMILES: N/C(=N\C(=N\C(C)C)\N)/Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)
• InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({amino[(3,4-dichlorophenyl)amino]methylidene}amino)-N'-(propan-2-yl)methanimidamide
• IUPAC Traditional name: chlorproguanil
• Synonyms: Chlorproguanil

Database IDs

• CAS Number: 537-21-3
• PubChem SID: 162224584
• PubChem CID: 22323; 9571037
• Chemspider ID: 20950
• Unique Ingredient Identifier: 8O3249M729
• Wikipedia Title: Chlorproguanil

CALCULATED PROPERTIES

• Acid pKa: 19.763754
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.12915386
• LogD (pH = 7.4): 0.3077203
• Log P: 2.4914749
• Molar Refractivity: 75.8724 cm^3
• Polarizability: 28.209476 Å^3
• Polar Surface Area: 88.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true