N-{2-[2-(butan-2-yl)phenoxy]butyl}-3,5-dimethylaniline

• ChemBase ID: 28932
• Molecular Formular: C22H31NO
• Molecular Mass: 325.48764
• Monoisotopic Mass: 325.24056462
• SMILES: c1(c(C(CC)C)cccc1)OC(CNc1cc(cc(c1)C)C)CC
• Canonical SMILES: CCC(Oc1ccccc1C(CC)C)CNc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H31NO/c1-6-18(5)21-10-8-9-11-22(21)24-20(7-2)15-23-19-13-16(3)12-17(4)14-19/h8-14,18,20,23H,6-7,15H2,1-5H3
• InChIKey: YBSGHJULVUNNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]butyl}-3,5-dimethylaniline
• IUPAC Traditional name: 3,5-dimethyl-N-{2-[2-(sec-butyl)phenoxy]butyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]butyl}-3,5-dimethylaniline

Database IDs

• MDL Number: MFCD10687605
• PubChem SID: 160992239
• PubChem CID: 46736174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7103467
• LogD (pH = 7.4): 6.7451296
• Log P: 6.7455916
• Molar Refractivity: 104.621 cm^3
• Polarizability: 39.988937 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false