N-[2-(2-chlorophenoxy)propyl]-2,4-dimethylaniline

• ChemBase ID: 28800
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(OC(CNc2c(cc(cc2)C)C)C)c(Cl)cccc1
• Canonical SMILES: CC(Oc1ccccc1Cl)CNc1ccc(cc1C)C
• InChI: InChI=1S/C17H20ClNO/c1-12-8-9-16(13(2)10-12)19-11-14(3)20-17-7-5-4-6-15(17)18/h4-10,14,19H,11H2,1-3H3
• InChIKey: PQRGEUYNDFGASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenoxy)propyl]-2,4-dimethylaniline
• IUPAC Traditional name: N-[2-(2-chlorophenoxy)propyl]-2,4-dimethylaniline
• Synonyms: N-[2-(2-Chlorophenoxy)propyl]-2,4-dimethylaniline

Database IDs

• MDL Number: MFCD10687510
• PubChem SID: 160992107
• PubChem CID: 46736142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0913043
• LogD (pH = 7.4): 5.1369224
• Log P: 5.137536
• Molar Refractivity: 86.11 cm^3
• Polarizability: 32.67908 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