3,5-dichloro-N-{[4-(heptyloxy)phenyl]methyl}aniline

• ChemBase ID: 28913
• Molecular Formular: C20H25Cl2NO
• Molecular Mass: 366.3246
• Monoisotopic Mass: 365.13131979
• SMILES: c1(cc(cc(c1)Cl)Cl)NCc1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)CNc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C20H25Cl2NO/c1-2-3-4-5-6-11-24-20-9-7-16(8-10-20)15-23-19-13-17(21)12-18(22)14-19/h7-10,12-14,23H,2-6,11,15H2,1H3
• InChIKey: GTZWBNKFCKTHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-{[4-(heptyloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3,5-dichloro-N-{[4-(heptyloxy)phenyl]methyl}aniline
• Synonyms: 3,5-Dichloro-N-[4-(heptyloxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687590
• PubChem SID: 160992220
• PubChem CID: 46736169

CALCULATED PROPERTIES

• Acid pKa: 19.529728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8774195
• LogD (pH = 7.4): 6.878506
• Log P: 6.87852
• Molar Refractivity: 104.6138 cm^3
• Polarizability: 40.19634 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false