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

• ChemBase ID: 28773
• Molecular Formular: C17H18Cl3NO
• Molecular Mass: 358.68992
• Monoisotopic Mass: 357.04539724
• SMILES: c1(cc(ccc1OCCCCNCc1c(Cl)cccc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCCCNCc1ccccc1Cl
• InChI: InChI=1S/C17H18Cl3NO/c18-14-7-8-17(16(20)11-14)22-10-4-3-9-21-12-13-5-1-2-6-15(13)19/h1-2,5-8,11,21H,3-4,9-10,12H2
• InChIKey: YQBOIHAEFINMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687490
• PubChem SID: 160992080
• PubChem CID: 28307912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4699814
• LogD (pH = 7.4): 3.8336694
• Log P: 5.5651007
• Molar Refractivity: 93.7826 cm^3
• Polarizability: 36.952843 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false