2,5,7-trimethyl-4H-azepine

C₉H₁₃N — CID 143041208

About 2,5,7-trimethyl-4H-azepine

2,5,7-trimethyl-4H-azepine (PubChem CID 143041208) has the molecular formula C₉H₁₃N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,5,7-trimethyl-4H-azepine.

Molecular Properties

• Compound Name: 2,5,7-trimethyl-4H-azepine
• PubChem CID: 143041208
• Molecular Formula: C₉H₁₃N
• Molecular Weight: 135.21 g/mol
• Exact Mass: 135.10
• IUPAC Name: 2,5,7-trimethyl-4H-azepine
• SMILES: CC1=CC(C)=NC(C)=CC1
• InChI: InChI=1S/C9H13N/c1-7-4-5-8(2)10-9(3)6-7/h5-6H,4H2,1-3H3
• InChIKey: YDAWPCFFPVTVBJ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	135.21
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-4H-azepine?

The IUPAC name of 2,5,7-trimethyl-4H-azepine (CID 143041208) is 2,5,7-trimethyl-4H-azepine.

What is the SMILES notation for 2,5,7-trimethyl-4H-azepine?

The canonical SMILES for 2,5,7-trimethyl-4H-azepine is CC1=CC(C)=NC(C)=CC1.

What is the InChIKey of 2,5,7-trimethyl-4H-azepine?

The InChIKey is YDAWPCFFPVTVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-4-5-8(2)10-9(3)6-7/h5-6H,4H2,1-3H3.

What are the key properties of 2,5,7-trimethyl-4H-azepine?

2,5,7-trimethyl-4H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,7-trimethyl-4H-azepine is sourced from PubChem (CID 143041208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143041208 — identifiers, structure, computed properties (public domain)

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