2,5-dichloro-N-[2-(2,5-dimethylphenoxy)propyl]aniline

• ChemBase ID: 29202
• Molecular Formular: C17H19Cl2NO
• Molecular Mass: 324.24486
• Monoisotopic Mass: 323.08436959
• SMILES: c1(OC(CNc2cc(ccc2Cl)Cl)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1cc(C)ccc1C)CNc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C17H19Cl2NO/c1-11-4-5-12(2)17(8-11)21-13(3)10-20-16-9-14(18)6-7-15(16)19/h4-9,13,20H,10H2,1-3H3
• InChIKey: BAEVJAJRNLMEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-[2-(2,5-dimethylphenoxy)propyl]aniline
• IUPAC Traditional name: 2,5-dichloro-N-[2-(2,5-dimethylphenoxy)propyl]aniline
• Synonyms: 2,5-Dichloro-N-[2-(2,5-dimethylphenoxy)-propyl]aniline

Database IDs

• MDL Number: MFCD10687820
• PubChem SID: 160992509
• PubChem CID: 46736241

CALCULATED PROPERTIES

• Acid pKa: 17.153774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.74116
• LogD (pH = 7.4): 5.7415752
• Log P: 5.7415805
• Molar Refractivity: 90.9148 cm^3
• Polarizability: 34.522182 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