N-{2-[2-(butan-2-yl)phenoxy]butyl}-4-butoxyaniline

• ChemBase ID: 29289
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: c1(c(C(CC)C)cccc1)OC(CNc1ccc(cc1)OCCCC)CC
• Canonical SMILES: CCCCOc1ccc(cc1)NCC(Oc1ccccc1C(CC)C)CC
• InChI: InChI=1S/C24H35NO2/c1-5-8-17-26-22-15-13-20(14-16-22)25-18-21(7-3)27-24-12-10-9-11-23(24)19(4)6-2/h9-16,19,21,25H,5-8,17-18H2,1-4H3
• InChIKey: DPFUSPDWPMMWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]butyl}-4-butoxyaniline
• IUPAC Traditional name: 4-butoxy-N-{2-[2-(sec-butyl)phenoxy]butyl}aniline
• Synonyms: 4-Butoxy-N-{2-[2-(sec-butyl)phenoxy]butyl}aniline

Database IDs

• MDL Number: MFCD10687895
• PubChem SID: 160992596
• PubChem CID: 46736261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.6976776
• LogD (pH = 7.4): 6.882034
• Log P: 6.8849764
• Molar Refractivity: 114.8754 cm^3
• Polarizability: 44.477837 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false