4-[2-(dimethylamino)ethoxy]benzonitrile

• ChemBase ID: 92823
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N#Cc1ccc(cc1)OCCN(C)C
• Canonical SMILES: CN(CCOc1ccc(cc1)C#N)C
• InChI: InChI=1S/C11H14N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-8H2,1-2H3
• InChIKey: DTYDLVIYHGGCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethoxy]benzonitrile
• IUPAC Traditional name: 4-[2-(dimethylamino)ethoxy]benzonitrile
• Synonyms: 4-[2-(dimethylamino)ethoxy]benzonitrile; 4-[2-(Dimethylamino)ethoxy]benzonitrile 97%

Database IDs

• CAS Number: 24197-95-3
• MDL Number: MFCD05738937
• PubChem SID: 162079521
• PubChem CID: 546912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3630008
• LogD (pH = 7.4): 0.32979882
• Log P: 1.6903152
• Molar Refractivity: 56.2619 cm^3
• Polarizability: 21.72919 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117°C/0.1mm
• Hydrophobicity(logP): 1.918

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%