N-{2-[2-(butan-2-yl)phenoxy]propyl}-2-(propan-2-yloxy)aniline

• ChemBase ID: 28712
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: c1(c(C(CC)C)cccc1)OC(CNc1c(OC(C)C)cccc1)C
• Canonical SMILES: CCC(c1ccccc1OC(CNc1ccccc1OC(C)C)C)C
• InChI: InChI=1S/C22H31NO2/c1-6-17(4)19-11-7-9-13-21(19)25-18(5)15-23-20-12-8-10-14-22(20)24-16(2)3/h7-14,16-18,23H,6,15H2,1-5H3
• InChIKey: PDSBZNHGOYNLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]propyl}-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: 2-isopropoxy-N-{2-[2-(sec-butyl)phenoxy]propyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]propyl}-2-isopropoxyaniline

Database IDs

• MDL Number: MFCD10687431
• PubChem SID: 160992019
• PubChem CID: 46736101

CALCULATED PROPERTIES

• Acid pKa: 18.984581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.771392
• LogD (pH = 7.4): 5.8114033
• Log P: 5.8119383
• Molar Refractivity: 105.6452 cm^3
• Polarizability: 40.788033 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false