2-(benzyloxy)-N-[2-(4-tert-butylphenoxy)propyl]aniline

• ChemBase ID: 29585
• Molecular Formular: C26H31NO2
• Molecular Mass: 389.52984
• Monoisotopic Mass: 389.23547924
• SMILES: N(c1c(OCc2ccccc2)cccc1)CC(Oc1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C)(C)C)CNc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C26H31NO2/c1-20(29-23-16-14-22(15-17-23)26(2,3)4)18-27-24-12-8-9-13-25(24)28-19-21-10-6-5-7-11-21/h5-17,20,27H,18-19H2,1-4H3
• InChIKey: CGMIVTABGONJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-N-[2-(4-tert-butylphenoxy)propyl]aniline
• IUPAC Traditional name: 2-(benzyloxy)-N-[2-(4-tert-butylphenoxy)propyl]aniline
• Synonyms: 2-(Benzyloxy)-N-{2-[4-(tert-butyl)phenoxy]-propyl}aniline

Database IDs

• MDL Number: MFCD10688180
• PubChem SID: 160992892
• PubChem CID: 46736324

CALCULATED PROPERTIES

• Acid pKa: 18.968292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5788827
• LogD (pH = 7.4): 6.617985
• Log P: 6.618507
• Molar Refractivity: 120.9645 cm^3
• Polarizability: 46.71951 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