3,4-dichloro-N-{[2-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 28907
• Molecular Formular: C16H17Cl2NO
• Molecular Mass: 310.21828
• Monoisotopic Mass: 309.06871953
• SMILES: c1(cc(NCc2c(OC(C)C)cccc2)ccc1Cl)Cl
• Canonical SMILES: CC(Oc1ccccc1CNc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C16H17Cl2NO/c1-11(2)20-16-6-4-3-5-12(16)10-19-13-7-8-14(17)15(18)9-13/h3-9,11,19H,10H2,1-2H3
• InChIKey: UTWQCGQTRQTSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-{[2-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3,4-dichloro-N-[(2-isopropoxyphenyl)methyl]aniline
• Synonyms: 3,4-Dichloro-N-(2-isopropoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687585
• PubChem SID: 160992214
• PubChem CID: 28308065

CALCULATED PROPERTIES

• Acid pKa: 19.962063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9924297
• LogD (pH = 7.4): 4.9942746
• Log P: 4.994298
• Molar Refractivity: 86.1046 cm^3
• Polarizability: 32.848995 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false