N-[2-(2,4-dichlorophenoxy)ethyl]-2-(2-methylpropoxy)aniline

• ChemBase ID: 29413
• Molecular Formular: C18H21Cl2NO2
• Molecular Mass: 354.27084
• Monoisotopic Mass: 353.09493428
• SMILES: c1(cc(ccc1OCCNc1c(OCC(C)C)cccc1)Cl)Cl
• Canonical SMILES: CC(COc1ccccc1NCCOc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C18H21Cl2NO2/c1-13(2)12-23-18-6-4-3-5-16(18)21-9-10-22-17-8-7-14(19)11-15(17)20/h3-8,11,13,21H,9-10,12H2,1-2H3
• InChIKey: JGXZVCHTYMDQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dichlorophenoxy)ethyl]-2-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-[2-(2,4-dichlorophenoxy)ethyl]-2-(2-methylpropoxy)aniline
• Synonyms: N-[2-(2,4-Dichlorophenoxy)ethyl]-2-isobutoxyaniline

Database IDs

• MDL Number: MFCD10688016
• PubChem SID: 160992720
• PubChem CID: 28308730

CALCULATED PROPERTIES

• Acid pKa: 19.219795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.344761
• LogD (pH = 7.4): 5.384267
• Log P: 5.3847947
• Molar Refractivity: 96.621 cm^3
• Polarizability: 37.2185 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false