3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine

C₁₁H₁₇N — CID 123251627

About 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine

3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine (PubChem CID 123251627) has the molecular formula C₁₁H₁₇N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine.

Molecular Properties

• Compound Name: 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine
• PubChem CID: 123251627
• Molecular Formula: C₁₁H₁₇N
• Molecular Weight: 163.26 g/mol
• Exact Mass: 163.14
• IUPAC Name: 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine
• SMILES: C=C(C=C(C)C)/N=C(\C)C(=C)C
• InChI: InChI=1S/C11H17N/c1-8(2)7-10(5)12-11(6)9(3)4/h7H,3,5H2,1-2,4,6H3/b12-11+
• InChIKey: KQSREBXTRNLBJU-VAWYXSNFSA-N
• XLogP: 3.50
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	163.26
LogP ≤ 5	3.50
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 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine?

The IUPAC name of 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine (CID 123251627) is 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine.

What is the SMILES notation for 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine?

The canonical SMILES for 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine is C=C(C=C(C)C)/N=C(\C)C(=C)C.

What is the InChIKey of 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine?

The InChIKey is KQSREBXTRNLBJU-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)7-10(5)12-11(6)9(3)4/h7H,3,5H2,1-2,4,6H3/b12-11+.

What are the key properties of 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine?

3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine has a molecular weight of 163.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(4-methylpenta-1,3-dien-2-yl)but-3-en-2-imine is sourced from PubChem (CID 123251627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123251627 — identifiers, structure, computed properties (public domain)

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