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

• ChemBase ID: 29668
• Molecular Formular: C24H33NO3
• Molecular Mass: 383.52372
• Monoisotopic Mass: 383.24604392
• SMILES: c1(CNc2cc(OCC3OCCC3)ccc2)c(OCCCCCC)cccc1
• Canonical SMILES: CCCCCCOc1ccccc1CNc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C24H33NO3/c1-2-3-4-7-15-27-24-14-6-5-10-20(24)18-25-21-11-8-12-22(17-21)28-19-23-13-9-16-26-23/h5-6,8,10-12,14,17,23,25H,2-4,7,9,13,15-16,18-19H2,1H3
• InChIKey: GDUQTXFLPJUQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688257
• PubChem SID: 160992975
• PubChem CID: 46736354

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.483547
• LogD (pH = 7.4): 5.486739
• Log P: 5.4867797
• Molar Refractivity: 115.1211 cm^3
• Polarizability: 44.48583 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false