3-[2-(dimethylamino)ethoxy]benzonitrile

• ChemBase ID: 272002
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N#Cc1cc(OCCN(C)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OCCN(C)C
• InChI: InChI=1S/C11H14N2O/c1-13(2)6-7-14-11-5-3-4-10(8-11)9-12/h3-5,8H,6-7H2,1-2H3
• InChIKey: OOORMPRSIIQSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethoxy]benzonitrile
• IUPAC Traditional name: 3-[2-(dimethylamino)ethoxy]benzonitrile
• Synonyms: 3-[2-(dimethylamino)ethoxy]benzonitrile

Database IDs

• MDL Number: MFCD09703968
• PubChem SID: 164327912
• PubChem CID: 22343137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3612386
• LogD (pH = 7.4): 0.3323975
• Log P: 1.6903152
• Molar Refractivity: 56.2619 cm^3
• Polarizability: 21.730001 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%