2,5-dimethoxy-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline

• ChemBase ID: 28973
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(NCc2c(OCCC(C)C)cccc2)cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NCc1ccccc1OCCC(C)C)OC
• InChI: InChI=1S/C20H27NO3/c1-15(2)11-12-24-19-8-6-5-7-16(19)14-21-18-13-17(22-3)9-10-20(18)23-4/h5-10,13,15,21H,11-12,14H2,1-4H3
• InChIKey: NJMJQWYLBKCCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2,5-dimethoxy-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline
• Synonyms: N-[2-(Isopentyloxy)benzyl]-2,5-dimethoxyaniline

Database IDs

• MDL Number: MFCD10687635
• PubChem SID: 160992280
• PubChem CID: 28308134

CALCULATED PROPERTIES

• Acid pKa: 17.903034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.302151
• LogD (pH = 7.4): 4.308322
• Log P: 4.3084016
• Molar Refractivity: 98.6762 cm^3
• Polarizability: 37.826218 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false