N-penta-1,3-dien-2-ylpropan-2-imine

C₈H₁₃N — CID 123984668

About N-penta-1,3-dien-2-ylpropan-2-imine

N-penta-1,3-dien-2-ylpropan-2-imine (PubChem CID 123984668) has the molecular formula C₈H₁₃N and a molecular weight of 123.20 g/mol. Its IUPAC name is N-penta-1,3-dien-2-ylpropan-2-imine.

Molecular Properties

• Compound Name: N-penta-1,3-dien-2-ylpropan-2-imine
• PubChem CID: 123984668
• Molecular Formula: C₈H₁₃N
• Molecular Weight: 123.20 g/mol
• Exact Mass: 123.10
• IUPAC Name: N-penta-1,3-dien-2-ylpropan-2-imine
• SMILES: C=C(C=CC)N=C(C)C
• InChI: InChI=1S/C8H13N/c1-5-6-8(4)9-7(2)3/h5-6H,4H2,1-3H3
• InChIKey: OQLGXEBBNHPNPE-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	123.20
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-penta-1,3-dien-2-ylpropan-2-imine?

The IUPAC name of N-penta-1,3-dien-2-ylpropan-2-imine (CID 123984668) is N-penta-1,3-dien-2-ylpropan-2-imine.

What is the SMILES notation for N-penta-1,3-dien-2-ylpropan-2-imine?

The canonical SMILES for N-penta-1,3-dien-2-ylpropan-2-imine is C=C(C=CC)N=C(C)C.

What is the InChIKey of N-penta-1,3-dien-2-ylpropan-2-imine?

The InChIKey is OQLGXEBBNHPNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-5-6-8(4)9-7(2)3/h5-6H,4H2,1-3H3.

What are the key properties of N-penta-1,3-dien-2-ylpropan-2-imine?

N-penta-1,3-dien-2-ylpropan-2-imine has a molecular weight of 123.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-penta-1,3-dien-2-ylpropan-2-imine is sourced from PubChem (CID 123984668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123984668 — identifiers, structure, computed properties (public domain)

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