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

• ChemBase ID: 28723
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1c(OC(C)C)cccc1NCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C19H25NO2/c1-14(2)21-18-10-8-16(9-11-18)13-20-17-6-5-7-19(12-17)22-15(3)4/h5-12,14-15,20H,13H2,1-4H3
• InChIKey: YKFQCWRFVURINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)-N-{[4-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3-isopropoxy-N-[(4-isopropoxyphenyl)methyl]aniline
• Synonyms: 3-Isopropoxy-N-(4-isopropoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687442
• PubChem SID: 160992030
• PubChem CID: 28307814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.397926
• LogD (pH = 7.4): 4.40187
• Log P: 4.4019203
• Molar Refractivity: 92.1256 cm^3
• Polarizability: 35.325127 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