N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine

C₉H₁₄N₂ — CID 123241614

About N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine

N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine (PubChem CID 123241614) has the molecular formula C₉H₁₄N₂ and a molecular weight of 150.22 g/mol. Its IUPAC name is N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine.

Molecular Properties

• Compound Name: N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine
• PubChem CID: 123241614
• Molecular Formula: C₉H₁₄N₂
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.12
• IUPAC Name: N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine
• SMILES: C=N/C(C)=C(\C)C(=C)/N=C/C
• InChI: InChI=1S/C9H14N2/c1-6-11-9(4)7(2)8(3)10-5/h6H,4-5H2,1-3H3/b8-7+,11-6+
• InChIKey: BVRNWUSTXHNTRP-AHMRAIAHSA-N
• XLogP: 2.59
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	150.22
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine?

The IUPAC name of N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine (CID 123241614) is N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine.

What is the SMILES notation for N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine?

The canonical SMILES for N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine is C=N/C(C)=C(\C)C(=C)/N=C/C.

What is the InChIKey of N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine?

The InChIKey is BVRNWUSTXHNTRP-AHMRAIAHSA-N. The full InChI is InChI=1S/C9H14N2/c1-6-11-9(4)7(2)8(3)10-5/h6H,4-5H2,1-3H3/b8-7+,11-6+.

What are the key properties of N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine?

N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine has a molecular weight of 150.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine is sourced from PubChem (CID 123241614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123241614 — identifiers, structure, computed properties (public domain)

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