N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide

C₉H₁₇N₃ — CID 156543974

About N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide

N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide (PubChem CID 156543974) has the molecular formula C₉H₁₇N₃ and a molecular weight of 167.26 g/mol. Its IUPAC name is N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide
• PubChem CID: 156543974
• Molecular Formula: C₉H₁₇N₃
• Molecular Weight: 167.26 g/mol
• Exact Mass: 167.14
• IUPAC Name: N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide
• SMILES: C=C(CC)C(/N=C(\C)N)=C(/C)N
• InChI: InChI=1S/C9H17N3/c1-5-6(2)9(7(3)10)12-8(4)11/h2,5,10H2,1,3-4H3,(H2,11,12)/b9-7+
• InChIKey: LHXISUDEYVJZBS-VQHVLOKHSA-N
• XLogP: 1.52
• TPSA: 64.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	167.26
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide?

The IUPAC name of N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide (CID 156543974) is N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide.

What is the SMILES notation for N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide?

The canonical SMILES for N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide is C=C(CC)C(/N=C(\C)N)=C(/C)N.

What is the InChIKey of N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide?

The InChIKey is LHXISUDEYVJZBS-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-6(2)9(7(3)10)12-8(4)11/h2,5,10H2,1,3-4H3,(H2,11,12)/b9-7+.

What are the key properties of N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide?

N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide has a molecular weight of 167.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-2-amino-4-methylidenehex-2-en-3-yl]ethanimidamide is sourced from PubChem (CID 156543974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156543974 — identifiers, structure, computed properties (public domain)

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