4-(2-cyclohexylethoxy)-N-[2-(2,4-di-tert-butylphenoxy)ethyl]aniline

• ChemBase ID: 29638
• Molecular Formular: C30H45NO2
• Molecular Mass: 451.6838
• Monoisotopic Mass: 451.34502969
• SMILES: c1(cc(C(C)(C)C)ccc1OCCNc1ccc(cc1)OCCC1CCCCC1)C(C)(C)C
• Canonical SMILES: CC(c1cc(ccc1OCCNc1ccc(cc1)OCCC1CCCCC1)C(C)(C)C)(C)C
• InChI: InChI=1S/C30H45NO2/c1-29(2,3)24-12-17-28(27(22-24)30(4,5)6)33-21-19-31-25-13-15-26(16-14-25)32-20-18-23-10-8-7-9-11-23/h12-17,22-23,31H,7-11,18-21H2,1-6H3
• InChIKey: JSSJWEXHYYLYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclohexylethoxy)-N-[2-(2,4-di-tert-butylphenoxy)ethyl]aniline
• IUPAC Traditional name: 4-(2-cyclohexylethoxy)-N-[2-(2,4-di-tert-butylphenoxy)ethyl]aniline
• Synonyms: N-[4-(2-Cyclohexylethoxy)phenyl]-N-{2-[2,4-di(tert-butyl)phenoxy]ethyl}amine

Database IDs

• MDL Number: MFCD10688227
• PubChem SID: 160992945
• PubChem CID: 28309024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.333445
• LogD (pH = 7.4): 8.500798
• Log P: 8.503413
• Molar Refractivity: 141.022 cm^3
• Polarizability: 54.73237 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false