2-(propan-2-yloxy)-N-{[4-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 28706
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(OC(C)C)c(NCc2ccc(OC(C)C)cc2)cccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNc1ccccc1OC(C)C)C
• InChI: InChI=1S/C19H25NO2/c1-14(2)21-17-11-9-16(10-12-17)13-20-18-7-5-6-8-19(18)22-15(3)4/h5-12,14-15,20H,13H2,1-4H3
• InChIKey: IZNKDTBCTHRCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-N-{[4-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-isopropoxy-N-[(4-isopropoxyphenyl)methyl]aniline
• Synonyms: 2-Isopropoxy-N-(4-isopropoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687425
• PubChem SID: 160992013
• PubChem CID: 28307790

CALCULATED PROPERTIES

• Acid pKa: 18.993408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3790298
• LogD (pH = 7.4): 4.4016247
• Log P: 4.4019203
• Molar Refractivity: 92.1256 cm^3
• Polarizability: 35.32613 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