2-amino-3-({[4-(2-methylpropyl)phenyl]methylidene}amino)but-2-enedinitrile

• ChemBase ID: 74563
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: N(=C\c1ccc(cc1)CC(C)C)/C(=C(/C#N)\N)/C#N
• Canonical SMILES: CC(Cc1ccc(cc1)/C=N/C(=C(/C#N)\N)/C#N)C
• InChI: InChI=1S/C15H16N4/c1-11(2)7-12-3-5-13(6-4-12)10-19-15(9-17)14(18)8-16/h3-6,10-11H,7,18H2,1-2H3
• InChIKey: ADVNRHLLJHJHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({[4-(2-methylpropyl)phenyl]methylidene}amino)but-2-enedinitrile
• IUPAC Traditional name: 2-amino-3-({[4-(2-methylpropyl)phenyl]methylidene}amino)but-2-enedinitrile
• Synonyms: 2-amino-1-{1-aza-2-[4-(2-methylpropyl)phenyl]vinyl}ethene-1,2-dicarbonitrile

Database IDs

• MDL Number: MFCD00955275
• PubChem SID: 162039482
• PubChem CID: 2737671

CALCULATED PROPERTIES

• Acid pKa: 19.562807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3334744
• LogD (pH = 7.4): 2.3337584
• Log P: 2.333762
• Molar Refractivity: 78.2842 cm^3
• Polarizability: 28.118874 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true