N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine

C₁₁H₁₉N — CID 123792921

About N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine

N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine (PubChem CID 123792921) has the molecular formula C₁₁H₁₉N and a molecular weight of 165.28 g/mol. Its IUPAC name is N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine.

Molecular Properties

• Compound Name: N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine
• PubChem CID: 123792921
• Molecular Formula: C₁₁H₁₉N
• Molecular Weight: 165.28 g/mol
• Exact Mass: 165.15
• IUPAC Name: N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine
• SMILES: C=C(/N=C(\C)CC)C(C)=CCC
• InChI: InChI=1S/C11H19N/c1-6-8-9(3)11(5)12-10(4)7-2/h8H,5-7H2,1-4H3/b9-8?,12-10+
• InChIKey: MHGXQZVNDPBDRJ-HYSGBWKPSA-N
• XLogP: 3.73
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	165.28
LogP ≤ 5	3.73
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-(3-methylhexa-1,3-dien-2-yl)butan-2-imine?

The IUPAC name of N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine (CID 123792921) is N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine.

What is the SMILES notation for N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine?

The canonical SMILES for N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine is C=C(/N=C(\C)CC)C(C)=CCC.

What is the InChIKey of N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine?

The InChIKey is MHGXQZVNDPBDRJ-HYSGBWKPSA-N. The full InChI is InChI=1S/C11H19N/c1-6-8-9(3)11(5)12-10(4)7-2/h8H,5-7H2,1-4H3/b9-8?,12-10+.

What are the key properties of N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine?

N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine has a molecular weight of 165.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylhexa-1,3-dien-2-yl)butan-2-imine is sourced from PubChem (CID 123792921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123792921 — identifiers, structure, computed properties (public domain)

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