5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile

C₁₃H₂₄N₂O — CID 115770543

About 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile

5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile (PubChem CID 115770543) has the molecular formula C₁₃H₂₄N₂O and a molecular weight of 224.35 g/mol. Its IUPAC name is 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile.

Molecular Properties

• Compound Name: 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile
• PubChem CID: 115770543
• Molecular Formula: C₁₃H₂₄N₂O
• Molecular Weight: 224.35 g/mol
• Exact Mass: 224.19
• IUPAC Name: 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile
• SMILES: C=CCCOCCNCC(C)(C)CCC#N
• InChI: InChI=1S/C13H24N2O/c1-4-5-10-16-11-9-15-12-13(2,3)7-6-8-14/h4,15H,1,5-7,9-12H2,2-3H3
• InChIKey: YVPLDNXDHNMTJQ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 45.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.35
LogP ≤ 5	2.50
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 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile?

The IUPAC name of 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile (CID 115770543) is 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile.

What is the SMILES notation for 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile?

The canonical SMILES for 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile is C=CCCOCCNCC(C)(C)CCC#N.

What is the InChIKey of 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile?

The InChIKey is YVPLDNXDHNMTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-4-5-10-16-11-9-15-12-13(2,3)7-6-8-14/h4,15H,1,5-7,9-12H2,2-3H3.

What are the key properties of 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile?

5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile has a molecular weight of 224.35 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115770543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115770543 — identifiers, structure, computed properties (public domain)

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