2-[2-(dimethylamino)ethoxy]benzonitrile

• ChemBase ID: 101334
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N#Cc1c(OCCN(C)C)cccc1
• Canonical SMILES: N#Cc1ccccc1OCCN(C)C
• InChI: InChI=1S/C11H14N2O/c1-13(2)7-8-14-11-6-4-3-5-10(11)9-12/h3-6H,7-8H2,1-2H3
• InChIKey: DFZYVQTZWFEMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206261-63-4
• MDL Number: MFCD08690291
• PubChem SID: 162086753
• PubChem CID: 10330161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3198036
• LogD (pH = 7.4): 0.39176092
• Log P: 1.6903152
• Molar Refractivity: 56.2619 cm^3
• Polarizability: 21.732124 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.918

Product Information

• Purity: 95%; 97%