3,5-dichloro-N-{[3-(2-methylpropoxy)phenyl]methyl}aniline

• ChemBase ID: 28916
• Molecular Formular: C17H19Cl2NO
• Molecular Mass: 324.24486
• Monoisotopic Mass: 323.08436959
• SMILES: c1(cc(cc(c1)Cl)Cl)NCc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CNc1cc(Cl)cc(c1)Cl)C
• InChI: InChI=1S/C17H19Cl2NO/c1-12(2)11-21-17-5-3-4-13(6-17)10-20-16-8-14(18)7-15(19)9-16/h3-9,12,20H,10-11H2,1-2H3
• InChIKey: WUFVLDCFSQQENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-{[3-(2-methylpropoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3,5-dichloro-N-{[3-(2-methylpropoxy)phenyl]methyl}aniline
• Synonyms: 3,5-Dichloro-N-(3-isobutoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687593
• PubChem SID: 160992223
• PubChem CID: 28308072

CALCULATED PROPERTIES

• Acid pKa: 19.522215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.464126
• LogD (pH = 7.4): 5.4652047
• Log P: 5.4652185
• Molar Refractivity: 90.6814 cm^3
• Polarizability: 34.67278 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