N-{2-[2-(butan-2-yl)phenoxy]ethyl}-2,5-dimethoxyaniline

• ChemBase ID: 28967
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(cc(ccc1OC)OC)NCCOc1c(C(CC)C)cccc1
• Canonical SMILES: COc1ccc(c(c1)NCCOc1ccccc1C(CC)C)OC
• InChI: InChI=1S/C20H27NO3/c1-5-15(2)17-8-6-7-9-19(17)24-13-12-21-18-14-16(22-3)10-11-20(18)23-4/h6-11,14-15,21H,5,12-13H2,1-4H3
• InChIKey: OUYGIWBPFXUYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]ethyl}-2,5-dimethoxyaniline
• IUPAC Traditional name: 2,5-dimethoxy-N-{2-[2-(sec-butyl)phenoxy]ethyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]ethyl}-2,5-dimethoxyaniline

Database IDs

• MDL Number: MFCD10687631
• PubChem SID: 160992274
• PubChem CID: 46736188

CALCULATED PROPERTIES

• Acid pKa: 18.283094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4510636
• LogD (pH = 7.4): 4.4641395
• Log P: 4.4643087
• Molar Refractivity: 98.5222 cm^3
• Polarizability: 37.751842 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