N-{[4-(2-ethoxyethoxy)phenyl]methyl}-2-(2-methylpropoxy)aniline

• ChemBase ID: 29417
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: N(c1c(OCC(C)C)cccc1)Cc1ccc(cc1)OCCOCC
• Canonical SMILES: CCOCCOc1ccc(cc1)CNc1ccccc1OCC(C)C
• InChI: InChI=1S/C21H29NO3/c1-4-23-13-14-24-19-11-9-18(10-12-19)15-22-20-7-5-6-8-21(20)25-16-17(2)3/h5-12,17,22H,4,13-16H2,1-3H3
• InChIKey: YHOXGOAAHJLVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-ethoxyethoxy)phenyl]methyl}-2-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-{[4-(2-ethoxyethoxy)phenyl]methyl}-2-(2-methylpropoxy)aniline
• Synonyms: N-[4-(2-Ethoxyethoxy)benzyl]-2-isobutoxyaniline

Database IDs

• MDL Number: MFCD10688020
• PubChem SID: 160992724
• PubChem CID: 28308734

CALCULATED PROPERTIES

• Acid pKa: 19.0171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3856335
• LogD (pH = 7.4): 4.408984
• Log P: 4.4092903
• Molar Refractivity: 103.3271 cm^3
• Polarizability: 39.68728 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