N-[(4-tert-butylphenyl)methyl]-3-(2-phenoxyethoxy)aniline

• ChemBase ID: 29500
• Molecular Formular: C25H29NO2
• Molecular Mass: 375.50326
• Monoisotopic Mass: 375.21982917
• SMILES: C(c1ccc(CNc2cc(OCCOc3ccccc3)ccc2)cc1)(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNc1cccc(c1)OCCOc1ccccc1)(C)C
• InChI: InChI=1S/C25H29NO2/c1-25(2,3)21-14-12-20(13-15-21)19-26-22-8-7-11-24(18-22)28-17-16-27-23-9-5-4-6-10-23/h4-15,18,26H,16-17,19H2,1-3H3
• InChIKey: LFSOCDGUOKAPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butylphenyl)methyl]-3-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-[(4-tert-butylphenyl)methyl]-3-(2-phenoxyethoxy)aniline
• Synonyms: N-[4-(tert-Butyl)benzyl]-3-(2-phenoxyethoxy)-aniline

Database IDs

• MDL Number: MFCD10688100
• PubChem SID: 160992807
• PubChem CID: 28308836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.197927
• LogD (pH = 7.4): 6.201881
• Log P: 6.2019315
• Molar Refractivity: 116.5457 cm^3
• Polarizability: 44.87455 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false