N-[(4-tert-butylphenyl)methyl]-4-ethoxyaniline

• ChemBase ID: 28840
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: C(c1ccc(CNc2ccc(cc2)OCC)cc1)(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H25NO/c1-5-21-18-12-10-17(11-13-18)20-14-15-6-8-16(9-7-15)19(2,3)4/h6-13,20H,5,14H2,1-4H3
• InChIKey: JNCBWECPCAOJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butylphenyl)methyl]-4-ethoxyaniline
• IUPAC Traditional name: N-[(4-tert-butylphenyl)methyl]-4-ethoxyaniline
• Synonyms: N-[4-(tert-Butyl)benzyl]-4-ethoxyaniline

Database IDs

• MDL Number: MFCD10687540
• PubChem SID: 160992147
• PubChem CID: 4792491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8079834
• LogD (pH = 7.4): 4.913169
• Log P: 4.91469
• Molar Refractivity: 90.7421 cm^3
• Polarizability: 34.602375 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false