2,3-dichloro-N-[2-(2,6-dimethylphenoxy)propyl]aniline

• ChemBase ID: 29096
• Molecular Formular: C17H19Cl2NO
• Molecular Mass: 324.24486
• Monoisotopic Mass: 323.08436959
• SMILES: c1(OC(CNc2c(c(Cl)ccc2)Cl)C)c(cccc1C)C
• Canonical SMILES: CC(Oc1c(C)cccc1C)CNc1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H19Cl2NO/c1-11-6-4-7-12(2)17(11)21-13(3)10-20-15-9-5-8-14(18)16(15)19/h4-9,13,20H,10H2,1-3H3
• InChIKey: MUDVXHJBTZFURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-[2-(2,6-dimethylphenoxy)propyl]aniline
• IUPAC Traditional name: 2,3-dichloro-N-[2-(2,6-dimethylphenoxy)propyl]aniline
• Synonyms: 2,3-Dichloro-N-[2-(2,6-dimethylphenoxy)propyl]-aniline

Database IDs

• MDL Number: MFCD10687731
• PubChem SID: 160992403
• PubChem CID: 46736226

CALCULATED PROPERTIES

• Acid pKa: 17.37475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7409816
• LogD (pH = 7.4): 5.7415733
• Log P: 5.7415805
• Molar Refractivity: 90.9148 cm^3
• Polarizability: 34.557022 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false