N-[2-(2,4-dichlorophenoxy)propyl]-3-methoxyaniline

• ChemBase ID: 29020
• Molecular Formular: C16H17Cl2NO2
• Molecular Mass: 326.21768
• Monoisotopic Mass: 325.06363415
• SMILES: c1(c(cc(cc1)Cl)Cl)OC(CNc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)NCC(Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H17Cl2NO2/c1-11(21-16-7-6-12(17)8-15(16)18)10-19-13-4-3-5-14(9-13)20-2/h3-9,11,19H,10H2,1-2H3
• InChIKey: KRHDEYIVUSJLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dichlorophenoxy)propyl]-3-methoxyaniline
• IUPAC Traditional name: N-[2-(2,4-dichlorophenoxy)propyl]-3-methoxyaniline
• Synonyms: N-[2-(2,4-Dichlorophenoxy)propyl]-3-methoxyaniline

Database IDs

• MDL Number: MFCD03211201
• PubChem SID: 160992327
• PubChem CID: 24016110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5496936
• LogD (pH = 7.4): 4.556973
• Log P: 4.5570664
• Molar Refractivity: 87.2956 cm^3
• Polarizability: 33.542896 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