N-[2-(2,6-dimethylphenoxy)ethyl]-4-(hexyloxy)aniline

• ChemBase ID: 29277
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: c1(c(cccc1C)C)OCCNc1ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)NCCOc1c(C)cccc1C
• InChI: InChI=1S/C22H31NO2/c1-4-5-6-7-16-24-21-13-11-20(12-14-21)23-15-17-25-22-18(2)9-8-10-19(22)3/h8-14,23H,4-7,15-17H2,1-3H3
• InChIKey: MVYFMGMDJRYBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,6-dimethylphenoxy)ethyl]-4-(hexyloxy)aniline
• IUPAC Traditional name: N-[2-(2,6-dimethylphenoxy)ethyl]-4-(hexyloxy)aniline
• Synonyms: N-[2-(2,6-Dimethylphenoxy)ethyl]-4-(hexyloxy)aniline

Database IDs

• MDL Number: MFCD10687884
• PubChem SID: 160992584
• PubChem CID: 28308576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0023007
• LogD (pH = 7.4): 6.169667
• Log P: 6.1722813
• Molar Refractivity: 106.4252 cm^3
• Polarizability: 40.709343 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