2,4-dichloro-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline

• ChemBase ID: 29050
• Molecular Formular: C18H21Cl2NO
• Molecular Mass: 338.27144
• Monoisotopic Mass: 337.10001966
• SMILES: c1(cc(ccc1NCc1cc(OCCC(C)C)ccc1)Cl)Cl
• Canonical SMILES: CC(CCOc1cccc(c1)CNc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C18H21Cl2NO/c1-13(2)8-9-22-16-5-3-4-14(10-16)12-21-18-7-6-15(19)11-17(18)20/h3-7,10-11,13,21H,8-9,12H2,1-2H3
• InChIKey: IJBXPIYQXZEZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2,4-dichloro-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline
• Synonyms: 2,4-Dichloro-N-[3-(isopentyloxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687691
• PubChem SID: 160992357
• PubChem CID: 28308238

CALCULATED PROPERTIES

• Acid pKa: 17.593105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8314385
• LogD (pH = 7.4): 5.831828
• Log P: 5.8318334
• Molar Refractivity: 95.3594 cm^3
• Polarizability: 36.504696 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false