4-ethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}aniline

• ChemBase ID: 28844
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N(c1ccc(cc1)OCC)Cc1ccc(OCC(C)C)cc1
• Canonical SMILES: CCOc1ccc(cc1)NCc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C19H25NO2/c1-4-21-18-11-7-17(8-12-18)20-13-16-5-9-19(10-6-16)22-14-15(2)3/h5-12,15,20H,4,13-14H2,1-3H3
• InChIKey: XLWPPFVJXUAPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 4-ethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}aniline
• Synonyms: 4-Ethoxy-N-(4-isobutoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687542
• PubChem SID: 160992151
• PubChem CID: 28308008

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.349581
• LogD (pH = 7.4): 4.454745
• Log P: 4.4562654
• Molar Refractivity: 92.2836 cm^3
• Polarizability: 35.324223 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false