4-(heptyloxy)-N-{[2-(2-phenylethoxy)phenyl]methyl}aniline

• ChemBase ID: 29348
• Molecular Formular: C28H35NO2
• Molecular Mass: 417.583
• Monoisotopic Mass: 417.26677937
• SMILES: c1(CNc2ccc(cc2)OCCCCCCC)c(OCCc2ccccc2)cccc1
• Canonical SMILES: CCCCCCCOc1ccc(cc1)NCc1ccccc1OCCc1ccccc1
• InChI: InChI=1S/C28H35NO2/c1-2-3-4-5-11-21-30-27-18-16-26(17-19-27)29-23-25-14-9-10-15-28(25)31-22-20-24-12-7-6-8-13-24/h6-10,12-19,29H,2-5,11,20-23H2,1H3
• InChIKey: ZQWJKBUILWVYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(heptyloxy)-N-{[2-(2-phenylethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 4-(heptyloxy)-N-{[2-(2-phenylethoxy)phenyl]methyl}aniline
• Synonyms: 4-(Heptyloxy)-N-[2-(phenethyloxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687953
• PubChem SID: 160992655
• PubChem CID: 46736278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.438025
• LogD (pH = 7.4): 7.5246687
• Log P: 7.5258937
• Molar Refractivity: 130.835 cm^3
• Polarizability: 50.413025 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false