2,4-dichloro-N-[2-(2,4-dichlorophenoxy)propyl]aniline

• ChemBase ID: 28992
• Molecular Formular: C15H13Cl4NO
• Molecular Mass: 365.08182
• Monoisotopic Mass: 362.97512476
• SMILES: c1(c(cc(cc1)Cl)Cl)OC(CNc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)NCC(Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C15H13Cl4NO/c1-9(21-15-5-3-11(17)7-13(15)19)8-20-14-4-2-10(16)6-12(14)18/h2-7,9,20H,8H2,1H3
• InChIKey: FBSQJAPMKBIGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-[2-(2,4-dichlorophenoxy)propyl]aniline
• IUPAC Traditional name: 2,4-dichloro-N-[2-(2,4-dichlorophenoxy)propyl]aniline
• Synonyms: 2,4-Dichloro-N-[2-(2,4-dichlorophenoxy)-propyl]aniline

Database IDs

• MDL Number: MFCD10687650
• PubChem SID: 160992299
• PubChem CID: 46736191

CALCULATED PROPERTIES

• Acid pKa: 17.59058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9221087
• LogD (pH = 7.4): 5.922818
• Log P: 5.9228272
• Molar Refractivity: 90.442 cm^3
• Polarizability: 34.81728 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false