N-(pyridin-2-ylmethyl)ethanimidamide hydroiodide

• ChemBase ID: 81136
• Molecular Formular: C8H12IN3
• Molecular Mass: 277.10545
• Monoisotopic Mass: 277.0075954
• SMILES: N=C(NCc1ccccn1)C.I
• Canonical SMILES: CC(=N)NCc1ccccn1.I
• InChI: InChI=1S/C8H11N3.HI/c1-7(9)11-6-8-4-2-3-5-10-8;/h2-5H,6H2,1H3,(H2,9,11);1H
• InChIKey: FAHSWWYKOPJBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)ethanimidamide hydroiodide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)ethanimidamide hydroiodide
• Synonyms: N1-(2-pyridylmethyl)ethanimidamide hydroiodide

Database IDs

• MDL Number: MFCD00208469
• PubChem SID: 162068255
• PubChem CID: 2776971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5105395
• LogD (pH = 7.4): -2.5049744
• Log P: -0.09457817
• Molar Refractivity: 53.7681 cm^3
• Polarizability: 16.812452 Å^3
• Polar Surface Area: 48.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true