(E)-N'-(2-cyanophenyl)-N,N-dimethylmethanimidamide

• ChemBase ID: 256304
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: N(=C\N(C)C)/c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1/N=C/N(C)C
• InChI: InChI=1S/C10H11N3/c1-13(2)8-12-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3/b12-8+
• InChIKey: DZVOLCHPUOIJJV-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(2-cyanophenyl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(2-cyanophenyl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(2-cyanophenyl)-N,N-dimethylimidoformamide

Database IDs

• MDL Number: MFCD00456540
• PubChem SID: 164312214
• PubChem CID: 100560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39479518
• LogD (pH = 7.4): 1.3746955
• Log P: 1.4356198
• Molar Refractivity: 54.634 cm^3
• Polarizability: 19.528097 Å^3
• Polar Surface Area: 39.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%