N-{[2-(2-ethoxyethoxy)phenyl]methyl}-3-(heptyloxy)aniline

• ChemBase ID: 29652
• Molecular Formular: C24H35NO3
• Molecular Mass: 385.5396
• Monoisotopic Mass: 385.26169399
• SMILES: c1(CNc2cc(OCCCCCCC)ccc2)c(OCCOCC)cccc1
• Canonical SMILES: CCCCCCCOc1cccc(c1)NCc1ccccc1OCCOCC
• InChI: InChI=1S/C24H35NO3/c1-3-5-6-7-10-16-27-23-14-11-13-22(19-23)25-20-21-12-8-9-15-24(21)28-18-17-26-4-2/h8-9,11-15,19,25H,3-7,10,16-18,20H2,1-2H3
• InChIKey: HERLBHGYKSRISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-ethoxyethoxy)phenyl]methyl}-3-(heptyloxy)aniline
• IUPAC Traditional name: N-{[2-(2-ethoxyethoxy)phenyl]methyl}-3-(heptyloxy)aniline
• Synonyms: N-[2-(2-Ethoxyethoxy)benzyl]-3-(heptyloxy)aniline

Database IDs

• MDL Number: MFCD10688241
• PubChem SID: 160992959
• PubChem CID: 46736348

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8193297
• LogD (pH = 7.4): 5.822551
• Log P: 5.822592
• Molar Refractivity: 117.2595 cm^3
• Polarizability: 45.22033 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false