3-(dimethylamino)benzonitrile

• ChemBase ID: 292268
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: CN(C)c1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)N(C)C
• InChI: InChI=1S/C9H10N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3
• InChIKey: FEOIEIQLXALHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)benzonitrile
• IUPAC Traditional name: 3-(dimethylamino)benzonitrile
• Synonyms: 3-(Dimethylamino)benzonitrile

Database IDs

• CAS Number: 38803-30-4
• PubChem SID: 180677799
• PubChem CID: 3453879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9362776
• LogD (pH = 7.4): 1.9373719
• Log P: 1.9373859
• Molar Refractivity: 46.2082 cm^3
• Polarizability: 16.98973 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%