2,4-dimethylpent-3-en-1-imine

C₇H₁₃N — CID 123277839

About 2,4-dimethylpent-3-en-1-imine

2,4-dimethylpent-3-en-1-imine (PubChem CID 123277839) has the molecular formula C₇H₁₃N and a molecular weight of 111.19 g/mol. Its IUPAC name is 2,4-dimethylpent-3-en-1-imine.

Molecular Properties

• Compound Name: 2,4-dimethylpent-3-en-1-imine
• PubChem CID: 123277839
• Molecular Formula: C₇H₁₃N
• Molecular Weight: 111.19 g/mol
• Exact Mass: 111.10
• IUPAC Name: 2,4-dimethylpent-3-en-1-imine
• SMILES: [H]/N=C/C(C)C=C(C)C
• InChI: InChI=1S/C7H13N/c1-6(2)4-7(3)5-8/h4-5,7-8H,1-3H3/b8-5+
• InChIKey: WQSXBOBSKJWIQF-VMPITWQZSA-N
• XLogP: 2.24
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	111.19
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpent-3-en-1-imine?

The IUPAC name of 2,4-dimethylpent-3-en-1-imine (CID 123277839) is 2,4-dimethylpent-3-en-1-imine.

What is the SMILES notation for 2,4-dimethylpent-3-en-1-imine?

The canonical SMILES for 2,4-dimethylpent-3-en-1-imine is [H]/N=C/C(C)C=C(C)C.

What is the InChIKey of 2,4-dimethylpent-3-en-1-imine?

The InChIKey is WQSXBOBSKJWIQF-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13N/c1-6(2)4-7(3)5-8/h4-5,7-8H,1-3H3/b8-5+.

What are the key properties of 2,4-dimethylpent-3-en-1-imine?

2,4-dimethylpent-3-en-1-imine has a molecular weight of 111.19 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethylpent-3-en-1-imine is sourced from PubChem (CID 123277839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123277839 — identifiers, structure, computed properties (public domain)

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