N-(2,2-diethoxyethyl)-4-methylaniline

• ChemBase ID: 84629
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: N(c1ccc(cc1)C)CC(OCC)OCC
• Canonical SMILES: CCOC(CNc1ccc(cc1)C)OCC
• InChI: InChI=1S/C13H21NO2/c1-4-15-13(16-5-2)10-14-12-8-6-11(3)7-9-12/h6-9,13-14H,4-5,10H2,1-3H3
• InChIKey: UUWJVLGSKSIUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-diethoxyethyl)-4-methylaniline
• IUPAC Traditional name: N-(2,2-diethoxyethyl)-4-methylaniline
• Synonyms: N1-(2,2-diethoxyethyl)-4-methylaniline

Database IDs

• MDL Number: MFCD00277715
• PubChem SID: 162071745
• PubChem CID: 2782304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8964252
• LogD (pH = 7.4): 2.9048793
• Log P: 2.9049883
• Molar Refractivity: 67.6148 cm^3
• Polarizability: 25.66599 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true