2,3-dichloro-N-[(2-ethoxyphenyl)methyl]aniline

• ChemBase ID: 29092
• Molecular Formular: C15H15Cl2NO
• Molecular Mass: 296.1917
• Monoisotopic Mass: 295.05306947
• SMILES: c1(c(NCc2c(OCC)cccc2)cccc1Cl)Cl
• Canonical SMILES: CCOc1ccccc1CNc1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H15Cl2NO/c1-2-19-14-9-4-3-6-11(14)10-18-13-8-5-7-12(16)15(13)17/h3-9,18H,2,10H2,1H3
• InChIKey: MIPKSZSGCFOYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-[(2-ethoxyphenyl)methyl]aniline
• IUPAC Traditional name: 2,3-dichloro-N-[(2-ethoxyphenyl)methyl]aniline
• Synonyms: 2,3-Dichloro-N-(2-ethoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687727
• PubChem SID: 160992399
• PubChem CID: 28308339

CALCULATED PROPERTIES

• Acid pKa: 17.193857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5774555
• LogD (pH = 7.4): 4.5777197
• Log P: 4.577723
• Molar Refractivity: 81.6858 cm^3
• Polarizability: 31.024624 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