3-amino-4-(methylamino)benzonitrile

• ChemBase ID: 83156
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: N#Cc1ccc(c(c1)N)NC
• Canonical SMILES: N#Cc1ccc(c(c1)N)NC
• InChI: InChI=1S/C8H9N3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,11H,10H2,1H3
• InChIKey: ZZVVQSAUJWSQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(methylamino)benzonitrile
• IUPAC Traditional name: 3-amino-4-(methylamino)benzonitrile
• Synonyms: 3-Amino-4-(methylamino)benzonitrile

Database IDs

• CAS Number: 64910-46-9
• MDL Number: MFCD03407328
• PubChem SID: 162070275
• PubChem CID: 2779731

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4722296
• LogD (pH = 7.4): 0.47318202
• Log P: 0.47319418
• Molar Refractivity: 46.6738 cm^3
• Polarizability: 16.277802 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C(dec.)°C

Safety Information

• Storage Warning: Harmful/Store under Nitrogen