[(2-chlorophenyl)methyl][2-(2,4-dichlorophenoxy)propyl]amine

• ChemBase ID: 28772
• Molecular Formular: C16H16Cl3NO
• Molecular Mass: 344.66334
• Monoisotopic Mass: 343.02974718
• SMILES: c1(c(cc(cc1)Cl)Cl)OC(CNCc1c(Cl)cccc1)C
• Canonical SMILES: CC(Oc1ccc(cc1Cl)Cl)CNCc1ccccc1Cl
• InChI: InChI=1S/C16H16Cl3NO/c1-11(21-16-7-6-13(17)8-15(16)19)9-20-10-12-4-2-3-5-14(12)18/h2-8,11,20H,9-10H2,1H3
• InChIKey: NIYICYTYFFZBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl][2-(2,4-dichlorophenoxy)propyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl][2-(2,4-dichlorophenoxy)propyl]amine
• Synonyms: N-(2-Chlorobenzyl)-2-(2,4-dichlorophenoxy)-1-propanamine

Database IDs

• MDL Number: MFCD10687489
• PubChem SID: 160992079
• PubChem CID: 46736136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.525068
• LogD (pH = 7.4): 4.157707
• Log P: 5.404353
• Molar Refractivity: 88.6914 cm^3
• Polarizability: 35.115906 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false