Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine

C₁₂H₂₅N — CID 156888295

About Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine

Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 156888295) has the molecular formula C₁₂H₂₅N and a molecular weight of 183.34 g/mol. Its IUPAC name is ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

• Compound Name: Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
• PubChem CID: 156888295
• Molecular Formula: C₁₂H₂₅N
• Molecular Weight: 183.34 g/mol
• Exact Mass: 183.20
• IUPAC Name: ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
• SMILES: CC.CC(C)C1=CCCCN(C)C1
• InChI: InChI=1S/C10H19N.C2H6/c1-9(2)10-6-4-5-7-11(3)8-10;1-2/h6,9H,4-5,7-8H2,1-3H3;1-2H3
• InChIKey: IRAXCSFTDSHWOZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	183.34
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?

The IUPAC name of Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine (CID 156888295) is ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine.

What is the SMILES notation for Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?

The canonical SMILES for Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine is CC.CC(C)C1=CCCCN(C)C1.

What is the InChIKey of Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?

The InChIKey is IRAXCSFTDSHWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.C2H6/c1-9(2)10-6-4-5-7-11(3)8-10;1-2/h6,9H,4-5,7-8H2,1-3H3;1-2H3.

What are the key properties of Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?

Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine has a molecular weight of 183.34 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 156888295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156888295 — identifiers, structure, computed properties (public domain)

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