4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile

C₁₂H₂₂N₂O — CID 106401739

About 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile

4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile (PubChem CID 106401739) has the molecular formula C₁₂H₂₂N₂O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile.

Molecular Properties

• Compound Name: 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile
• PubChem CID: 106401739
• Molecular Formula: C₁₂H₂₂N₂O
• Molecular Weight: 210.32 g/mol
• Exact Mass: 210.17
• IUPAC Name: 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile
• SMILES: C=CCCOCCNCCC(C)(C)C#N
• InChI: InChI=1S/C12H22N2O/c1-4-5-9-15-10-8-14-7-6-12(2,3)11-13/h4,14H,1,5-10H2,2-3H3
• InChIKey: LJIFZWCYKVVZAN-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 45.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	210.32
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile?

The IUPAC name of 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile (CID 106401739) is 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile.

What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile?

The canonical SMILES for 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile is C=CCCOCCNCCC(C)(C)C#N.

What is the InChIKey of 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile?

The InChIKey is LJIFZWCYKVVZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-5-9-15-10-8-14-7-6-12(2,3)11-13/h4,14H,1,5-10H2,2-3H3.

What are the key properties of 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile?

4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile has a molecular weight of 210.32 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 106401739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106401739 — identifiers, structure, computed properties (public domain)

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