4-(4-methylpentan-2-yloxy)but-2-en-1-amine

C₁₀H₂₁NO — CID 77110568

About 4-(4-methylpentan-2-yloxy)but-2-en-1-amine

4-(4-methylpentan-2-yloxy)but-2-en-1-amine (PubChem CID 77110568) has the molecular formula C₁₀H₂₁NO and a molecular weight of 171.28 g/mol. Its IUPAC name is 4-(4-methylpentan-2-yloxy)but-2-en-1-amine.

Molecular Properties

• Compound Name: 4-(4-methylpentan-2-yloxy)but-2-en-1-amine
• PubChem CID: 77110568
• Molecular Formula: C₁₀H₂₁NO
• Molecular Weight: 171.28 g/mol
• Exact Mass: 171.16
• IUPAC Name: 4-(4-methylpentan-2-yloxy)but-2-en-1-amine
• SMILES: CC(C)CC(C)OCC=CCN
• InChI: InChI=1S/C10H21NO/c1-9(2)8-10(3)12-7-5-4-6-11/h4-5,9-10H,6-8,11H2,1-3H3
• InChIKey: JXRZQIWECKQYNC-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	171.28
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentan-2-yloxy)but-2-en-1-amine?

The IUPAC name of 4-(4-methylpentan-2-yloxy)but-2-en-1-amine (CID 77110568) is 4-(4-methylpentan-2-yloxy)but-2-en-1-amine.

What is the SMILES notation for 4-(4-methylpentan-2-yloxy)but-2-en-1-amine?

The canonical SMILES for 4-(4-methylpentan-2-yloxy)but-2-en-1-amine is CC(C)CC(C)OCC=CCN.

What is the InChIKey of 4-(4-methylpentan-2-yloxy)but-2-en-1-amine?

The InChIKey is JXRZQIWECKQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO/c1-9(2)8-10(3)12-7-5-4-6-11/h4-5,9-10H,6-8,11H2,1-3H3.

What are the key properties of 4-(4-methylpentan-2-yloxy)but-2-en-1-amine?

4-(4-methylpentan-2-yloxy)but-2-en-1-amine has a molecular weight of 171.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpentan-2-yloxy)but-2-en-1-amine is sourced from PubChem (CID 77110568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 77110568 — identifiers, structure, computed properties (public domain)

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