2-amino-4-(dimethylamino)benzonitrile

• ChemBase ID: 237029
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: c1c(c(C#N)ccc1N(C)C)N
• Canonical SMILES: N#Cc1ccc(cc1N)N(C)C
• InChI: InChI=1S/C9H11N3/c1-12(2)8-4-3-7(6-10)9(11)5-8/h3-5H,11H2,1-2H3
• InChIKey: WUSHGMMTXAGGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(dimethylamino)benzonitrile
• IUPAC Traditional name: 2-amino-4-(dimethylamino)benzonitrile
• Synonyms: 2-amino-4-(dimethylamino)benzonitrile

Database IDs

• MDL Number: MFCD18826245
• PubChem SID: 164292939
• PubChem CID: 12715715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1069301
• LogD (pH = 7.4): 1.1084406
• Log P: 1.10846
• Molar Refractivity: 50.9086 cm^3
• Polarizability: 18.120956 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%