N-{[2-(hexyloxy)phenyl]methyl}-2-(3-phenylpropoxy)aniline

• ChemBase ID: 29547
• Molecular Formular: C28H35NO2
• Molecular Mass: 417.583
• Monoisotopic Mass: 417.26677937
• SMILES: N(Cc1c(OCCCCCC)cccc1)c1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: CCCCCCOc1ccccc1CNc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C28H35NO2/c1-2-3-4-12-21-30-27-19-10-8-17-25(27)23-29-26-18-9-11-20-28(26)31-22-13-16-24-14-6-5-7-15-24/h5-11,14-15,17-20,29H,2-4,12-13,16,21-23H2,1H3
• InChIKey: RJLMLIKHWQQOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(hexyloxy)phenyl]methyl}-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-{[2-(hexyloxy)phenyl]methyl}-2-(3-phenylpropoxy)aniline
• Synonyms: N-[2-(Hexyloxy)benzyl]-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688142
• PubChem SID: 160992854
• PubChem CID: 28308888

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 18.82
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.5066357
• LogD (pH = 7.4): 7.525646
• Log P: 7.5258937
• Molar Refractivity: 130.835 cm^3
• Polarizability: 50.416763 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 14

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false