N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-2-(propan-2-yloxy)aniline

• ChemBase ID: 28701
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCNc1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1NCCOc1cc(C)ccc1C(C)C)C
• InChI: InChI=1S/C21H29NO2/c1-15(2)18-11-10-17(5)14-21(18)23-13-12-22-19-8-6-7-9-20(19)24-16(3)4/h6-11,14-16,22H,12-13H2,1-5H3
• InChIKey: LRYRLHPKEFGDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: 2-isopropoxy-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]aniline
• Synonyms: 2-Isopropoxy-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10687420
• PubChem SID: 160992008
• PubChem CID: 28307783

CALCULATED PROPERTIES

• Acid pKa: 19.195906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4254518
• LogD (pH = 7.4): 5.4637055
• Log P: 5.4642158
• Molar Refractivity: 101.6666 cm^3
• Polarizability: 38.86284 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false