N-[2-(4-tert-butylphenoxy)propyl]-3-(heptyloxy)aniline

• ChemBase ID: 29650
• Molecular Formular: C26H39NO2
• Molecular Mass: 397.59336
• Monoisotopic Mass: 397.29807949
• SMILES: C(c1ccc(OC(CNc2cc(OCCCCCCC)ccc2)C)cc1)(C)(C)C
• Canonical SMILES: CCCCCCCOc1cccc(c1)NCC(Oc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C26H39NO2/c1-6-7-8-9-10-18-28-25-13-11-12-23(19-25)27-20-21(2)29-24-16-14-22(15-17-24)26(3,4)5/h11-17,19,21,27H,6-10,18,20H2,1-5H3
• InChIKey: YYIFHWLSOGXYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)propyl]-3-(heptyloxy)aniline
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)propyl]-3-(heptyloxy)aniline
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]propyl}-3-(heptyloxy)aniline

Database IDs

• MDL Number: MFCD10688239
• PubChem SID: 160992957
• PubChem CID: 46736347

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 7.544355
• LogD (pH = 7.4): 7.551546
• Log P: 7.5516386
• Molar Refractivity: 124.0285 cm^3
• Polarizability: 48.169006 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false