2,4-dichloro-N-{[4-(2-methylpropoxy)phenyl]methyl}aniline

• ChemBase ID: 29029
• Molecular Formular: C17H19Cl2NO
• Molecular Mass: 324.24486
• Monoisotopic Mass: 323.08436959
• SMILES: c1(cc(ccc1NCc1ccc(OCC(C)C)cc1)Cl)Cl
• Canonical SMILES: CC(COc1ccc(cc1)CNc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C17H19Cl2NO/c1-12(2)11-21-15-6-3-13(4-7-15)10-20-17-8-5-14(18)9-16(17)19/h3-9,12,20H,10-11H2,1-2H3
• InChIKey: LCEDTWMYQSKSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-{[4-(2-methylpropoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2,4-dichloro-N-{[4-(2-methylpropoxy)phenyl]methyl}aniline
• Synonyms: 2,4-Dichloro-N-(4-isobutoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687678
• PubChem SID: 160992336
• PubChem CID: 28308226

CALCULATED PROPERTIES

• Acid pKa: 17.59986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4648204
• LogD (pH = 7.4): 5.4652133
• Log P: 5.4652185
• Molar Refractivity: 90.6814 cm^3
• Polarizability: 34.66401 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