4-(4-ethylazepan-1-yl)but-2-en-1-amine

C₁₂H₂₄N₂ — CID 77110365

About 4-(4-ethylazepan-1-yl)but-2-en-1-amine

4-(4-ethylazepan-1-yl)but-2-en-1-amine (PubChem CID 77110365) has the molecular formula C₁₂H₂₄N₂ and a molecular weight of 196.34 g/mol. Its IUPAC name is 4-(4-ethylazepan-1-yl)but-2-en-1-amine.

Molecular Properties

• Compound Name: 4-(4-ethylazepan-1-yl)but-2-en-1-amine
• PubChem CID: 77110365
• Molecular Formula: C₁₂H₂₄N₂
• Molecular Weight: 196.34 g/mol
• Exact Mass: 196.19
• IUPAC Name: 4-(4-ethylazepan-1-yl)but-2-en-1-amine
• SMILES: CCC1CCCN(CC=CCN)CC1
• InChI: InChI=1S/C12H24N2/c1-2-12-6-5-10-14(11-7-12)9-4-3-8-13/h3-4,12H,2,5-11,13H2,1H3
• InChIKey: QQAWJNJPBSNONW-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.34
LogP ≤ 5	2.01
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-ethylazepan-1-yl)but-2-en-1-amine?

The IUPAC name of 4-(4-ethylazepan-1-yl)but-2-en-1-amine (CID 77110365) is 4-(4-ethylazepan-1-yl)but-2-en-1-amine.

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

The canonical SMILES for 4-(4-ethylazepan-1-yl)but-2-en-1-amine is CCC1CCCN(CC=CCN)CC1.

What is the InChIKey of 4-(4-ethylazepan-1-yl)but-2-en-1-amine?

The InChIKey is QQAWJNJPBSNONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-2-12-6-5-10-14(11-7-12)9-4-3-8-13/h3-4,12H,2,5-11,13H2,1H3.

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

4-(4-ethylazepan-1-yl)but-2-en-1-amine has a molecular weight of 196.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethylazepan-1-yl)but-2-en-1-amine is sourced from PubChem (CID 77110365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 77110365 — identifiers, structure, computed properties (public domain)

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