N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}-3-(3-methylbutoxy)aniline

• ChemBase ID: 29475
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: C(c1ccc(cc1)OCCNc1cc(OCCC(C)C)ccc1)(CC)(C)C
• Canonical SMILES: CCC(c1ccc(cc1)OCCNc1cccc(c1)OCCC(C)C)(C)C
• InChI: InChI=1S/C24H35NO2/c1-6-24(4,5)20-10-12-22(13-11-20)27-17-15-25-21-8-7-9-23(18-21)26-16-14-19(2)3/h7-13,18-19,25H,6,14-17H2,1-5H3
• InChIKey: ZHRHSZAHEOWCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}-3-(3-methylbutoxy)aniline
• IUPAC Traditional name: N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}-3-(3-methylbutoxy)aniline
• Synonyms: N-[3-(Isopentyloxy)phenyl]-N-{2-[4-(tert-pentyl)-phenoxy]ethyl}amine

Database IDs

• MDL Number: MFCD10688075
• PubChem SID: 160992782
• PubChem CID: 28308806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.525993
• LogD (pH = 7.4): 6.532857
• Log P: 6.532945
• Molar Refractivity: 114.9563 cm^3
• Polarizability: 44.476807 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