2-(2-ethoxyethoxy)-N-{[3-(2-methylpropoxy)phenyl]methyl}aniline

• ChemBase ID: 29599
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: N(c1c(OCCOCC)cccc1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CCOCCOc1ccccc1NCc1cccc(c1)OCC(C)C
• InChI: InChI=1S/C21H29NO3/c1-4-23-12-13-24-21-11-6-5-10-20(21)22-15-18-8-7-9-19(14-18)25-16-17(2)3/h5-11,14,17,22H,4,12-13,15-16H2,1-3H3
• InChIKey: UDEJAYVNIUUVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyethoxy)-N-{[3-(2-methylpropoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-(2-ethoxyethoxy)-N-{[3-(2-methylpropoxy)phenyl]methyl}aniline
• Synonyms: 2-(2-Ethoxyethoxy)-N-(3-isobutoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10688194
• PubChem SID: 160992906
• PubChem CID: 28308947

CALCULATED PROPERTIES

• Acid pKa: 18.993212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.386373
• LogD (pH = 7.4): 4.4089937
• Log P: 4.4092903
• Molar Refractivity: 103.3271 cm^3
• Polarizability: 39.687313 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false