4-[2-(diethylamino)ethoxy]benzonitrile

• ChemBase ID: 254055
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N#Cc1ccc(cc1)OCCN(CC)CC
• Canonical SMILES: CCN(CCOc1ccc(cc1)C#N)CC
• InChI: InChI=1S/C13H18N2O/c1-3-15(4-2)9-10-16-13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: JRRGTFWXJNELCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(diethylamino)ethoxy]benzonitrile
• IUPAC Traditional name: 4-[2-(diethylamino)ethoxy]benzonitrile
• Synonyms: 4-[2-(diethylamino)ethoxy]benzonitrile

Database IDs

• CAS Number: 49773-11-7
• MDL Number: MFCD09413159
• PubChem SID: 164309965
• PubChem CID: 341004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9180661
• LogD (pH = 7.4): 0.5165814
• Log P: 2.4039311
• Molar Refractivity: 65.7591 cm^3
• Polarizability: 25.41831 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.976

Product Information

• Purity: 95%