2,5-dichloro-N-[2-(2-chlorophenoxy)propyl]aniline

• ChemBase ID: 29203
• Molecular Formular: C15H14Cl3NO
• Molecular Mass: 330.63676
• Monoisotopic Mass: 329.01409711
• SMILES: c1(NCC(Oc2c(Cl)cccc2)C)cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)NCC(Oc1ccccc1Cl)C)Cl
• InChI: InChI=1S/C15H14Cl3NO/c1-10(20-15-5-3-2-4-13(15)18)9-19-14-8-11(16)6-7-12(14)17/h2-8,10,19H,9H2,1H3
• InChIKey: SBDJGOIJRYKEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-[2-(2-chlorophenoxy)propyl]aniline
• IUPAC Traditional name: 2,5-dichloro-N-[2-(2-chlorophenoxy)propyl]aniline
• Synonyms: 2,5-Dichloro-N-[2-(2-chlorophenoxy)propyl]aniline

Database IDs

• MDL Number: MFCD10687821
• PubChem SID: 160992510
• PubChem CID: 46736242

CALCULATED PROPERTIES

• Acid pKa: 17.153706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3183618
• LogD (pH = 7.4): 5.318777
• Log P: 5.318783
• Molar Refractivity: 85.6372 cm^3
• Polarizability: 32.908806 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