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

• ChemBase ID: 29676
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: c1(c(C(CC)C)cccc1)OC(CNc1cc(OCC2OCCC2)ccc1)CC
• Canonical SMILES: CCC(Oc1ccccc1C(CC)C)CNc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C25H35NO3/c1-4-19(3)24-13-6-7-14-25(24)29-21(5-2)17-26-20-10-8-11-22(16-20)28-18-23-12-9-15-27-23/h6-8,10-11,13-14,16,19,21,23,26H,4-5,9,12,15,17-18H2,1-3H3
• InChIKey: IYBGVARKKAWXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]butyl}-3-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 3-(oxolan-2-ylmethoxy)-N-{2-[2-(sec-butyl)phenoxy]butyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]butyl}-3-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10688265
• PubChem SID: 160992983
• PubChem CID: 46736362

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9719195
• LogD (pH = 7.4): 5.979568
• Log P: 5.9796667
• Molar Refractivity: 119.2565 cm^3
• Polarizability: 46.255455 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false