N-{2-[2-(butan-2-yl)phenoxy]butyl}-3-(2-methylpropoxy)aniline

• ChemBase ID: 29428
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: c1(c(C(CC)C)cccc1)OC(CNc1cc(OCC(C)C)ccc1)CC
• Canonical SMILES: CCC(Oc1ccccc1C(CC)C)CNc1cccc(c1)OCC(C)C
• InChI: InChI=1S/C24H35NO2/c1-6-19(5)23-13-8-9-14-24(23)27-21(7-2)16-25-20-11-10-12-22(15-20)26-17-18(3)4/h8-15,18-19,21,25H,6-7,16-17H2,1-5H3
• InChIKey: OEXTVLGJKMOKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]butyl}-3-(2-methylpropoxy)aniline
• IUPAC Traditional name: 3-(2-methylpropoxy)-N-{2-[2-(sec-butyl)phenoxy]butyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]butyl}-3-isobutoxyaniline

Database IDs

• MDL Number: MFCD10688029
• PubChem SID: 160992735
• PubChem CID: 46736293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.7975698
• LogD (pH = 7.4): 6.8052816
• Log P: 6.805381
• Molar Refractivity: 114.746 cm^3
• Polarizability: 44.47904 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