2-(ethylamino)benzonitrile

• ChemBase ID: 292163
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N#Cc1ccccc1NCC
• Canonical SMILES: CCNc1ccccc1C#N
• InChI: InChI=1S/C9H10N2/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6,11H,2H2,1H3
• InChIKey: QTLDSJXCGIKEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)benzonitrile
• IUPAC Traditional name: 2-(ethylamino)benzonitrile
• Synonyms: 2-(Ethylamino)benzonitrile

Database IDs

• CAS Number: 30091-24-8
• MDL Number: MFCD11144683
• PubChem SID: 180677694
• PubChem CID: 14024379

CALCULATED PROPERTIES

• Acid pKa: 19.656488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6569147
• LogD (pH = 7.4): 1.6589026
• Log P: 1.658928
• Molar Refractivity: 46.722 cm^3
• Polarizability: 16.991453 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%