N-[2-(2,4-dichlorophenoxy)ethyl]-3,4-dimethylaniline

• ChemBase ID: 29514
• Molecular Formular: C16H17Cl2NO
• Molecular Mass: 310.21828
• Monoisotopic Mass: 309.06871953
• SMILES: c1(cc(ccc1OCCNc1cc(c(cc1)C)C)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCNc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H17Cl2NO/c1-11-3-5-14(9-12(11)2)19-7-8-20-16-6-4-13(17)10-15(16)18/h3-6,9-10,19H,7-8H2,1-2H3
• InChIKey: PCDYIOMAGGILQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03210950
• PubChem SID: 160992821
• PubChem CID: 28308854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2624483
• LogD (pH = 7.4): 5.324159
• Log P: 5.3250055
• Molar Refractivity: 86.496 cm^3
• Polarizability: 32.697754 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