N-(3-aminopropyl)-2,3,4,5,6-pentachloroaniline

• ChemBase ID: 24579
• Molecular Formular: C9H9Cl5N2
• Molecular Mass: 322.44616
• Monoisotopic Mass: 319.9208367
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)NCCCN
• Canonical SMILES: NCCCNc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C9H9Cl5N2/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15/h16H,1-3,15H2
• InChIKey: NKPRURUZCABLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2,3,4,5,6-pentachloroaniline
• IUPAC Traditional name: N-(3-aminopropyl)-2,3,4,5,6-pentachloroaniline
• Synonyms: N-(3-Aminopropyl)-N-(pentachlorophenyl)amine

Database IDs

• MDL Number: MFCD09971799
• PubChem SID: 160987886
• PubChem CID: 28307257

CALCULATED PROPERTIES

• Acid pKa: 15.3474245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.71803886
• LogD (pH = 7.4): 1.4042495
• Log P: 3.7292233
• Molar Refractivity: 73.091 cm^3
• Polarizability: 28.20044 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false