2,4-dichloro-N-[2-(4-methoxyphenoxy)propyl]aniline

• ChemBase ID: 29016
• Molecular Formular: C16H17Cl2NO2
• Molecular Mass: 326.21768
• Monoisotopic Mass: 325.06363415
• SMILES: c1(cc(ccc1NCC(Oc1ccc(cc1)OC)C)Cl)Cl
• Canonical SMILES: COc1ccc(cc1)OC(CNc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H17Cl2NO2/c1-11(21-14-6-4-13(20-2)5-7-14)10-19-16-8-3-12(17)9-15(16)18/h3-9,11,19H,10H2,1-2H3
• InChIKey: SKZXZRSQKODTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-[2-(4-methoxyphenoxy)propyl]aniline
• IUPAC Traditional name: 2,4-dichloro-N-[2-(4-methoxyphenoxy)propyl]aniline
• Synonyms: 2,4-Dichloro-N-[2-(4-methoxyphenoxy)propyl]aniline

Database IDs

• MDL Number: MFCD10687667
• PubChem SID: 160992323
• PubChem CID: 46736199

CALCULATED PROPERTIES

• Acid pKa: 17.590668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.556348
• LogD (pH = 7.4): 4.5570574
• Log P: 4.5570664
• Molar Refractivity: 87.2956 cm^3
• Polarizability: 33.519344 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false