4-butoxy-N-[(3,5-dichlorophenyl)methyl]aniline

• ChemBase ID: 29288
• Molecular Formular: C17H19Cl2NO
• Molecular Mass: 324.24486
• Monoisotopic Mass: 323.08436959
• SMILES: c1c(cc(cc1Cl)CNc1ccc(cc1)OCCCC)Cl
• Canonical SMILES: CCCCOc1ccc(cc1)NCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C17H19Cl2NO/c1-2-3-8-21-17-6-4-16(5-7-17)20-12-13-9-14(18)11-15(19)10-13/h4-7,9-11,20H,2-3,8,12H2,1H3
• InChIKey: XNVTYFQTUGVHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-N-[(3,5-dichlorophenyl)methyl]aniline
• IUPAC Traditional name: 4-butoxy-N-[(3,5-dichlorophenyl)methyl]aniline
• Synonyms: 4-Butoxy-N-(3,5-dichlorobenzyl)aniline

Database IDs

• MDL Number: MFCD10687894
• PubChem SID: 160992595
• PubChem CID: 28308585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.439187
• LogD (pH = 7.4): 5.54331
• Log P: 5.544814
• Molar Refractivity: 90.8108 cm^3
• Polarizability: 34.67069 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