N-[2-(3,5-dimethylphenoxy)ethyl]-2-(propan-2-yloxy)aniline

• ChemBase ID: 28698
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(OC(C)C)c(NCCOc2cc(cc(c2)C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1NCCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H25NO2/c1-14(2)22-19-8-6-5-7-18(19)20-9-10-21-17-12-15(3)11-16(4)13-17/h5-8,11-14,20H,9-10H2,1-4H3
• InChIKey: INRJNPLOABUETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: N-[2-(3,5-dimethylphenoxy)ethyl]-2-isopropoxyaniline
• Synonyms: N-[2-(3,5-Dimethylphenoxy)ethyl]-2-isopropoxyaniline

Database IDs

• MDL Number: MFCD10687417
• PubChem SID: 160992005
• PubChem CID: 28307780

CALCULATED PROPERTIES

• Acid pKa: 19.195925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6938634
• LogD (pH = 7.4): 4.7321177
• Log P: 4.732628
• Molar Refractivity: 92.517 cm^3
• Polarizability: 35.172985 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false