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

• ChemBase ID: 29537
• Molecular Formular: C27H33NO3
• Molecular Mass: 419.55582
• Monoisotopic Mass: 419.24604392
• SMILES: N(Cc1c(OCCCCCC)cccc1)c1c(OCCOc2ccccc2)cccc1
• Canonical SMILES: CCCCCCOc1ccccc1CNc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C27H33NO3/c1-2-3-4-12-19-30-26-17-10-8-13-23(26)22-28-25-16-9-11-18-27(25)31-21-20-29-24-14-6-5-7-15-24/h5-11,13-18,28H,2-4,12,19-22H2,1H3
• InChIKey: SJVTVQMLTZSESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688132
• PubChem SID: 160992844
• PubChem CID: 28308877

CALCULATED PROPERTIES

• Acid pKa: 18.80114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.6935067
• LogD (pH = 7.4): 6.7119994
• Log P: 6.7122407
• Molar Refractivity: 127.4186 cm^3
• Polarizability: 49.29262 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false