1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol

C₁₀H₁₃NO — CID 139471458

About 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol

1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol (PubChem CID 139471458) has the molecular formula C₁₀H₁₃NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol.

Molecular Properties

• Compound Name: 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol
• PubChem CID: 139471458
• Molecular Formula: C₁₀H₁₃NO
• Molecular Weight: 163.22 g/mol
• Exact Mass: 163.10
• IUPAC Name: 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol
• SMILES: C=C(O)C1=CC(NC)=CC=CC1
• InChI: InChI=1S/C10H13NO/c1-8(12)9-5-3-4-6-10(7-9)11-2/h3-4,6-7,11-12H,1,5H2,2H3
• InChIKey: CILXUCNULJRXMO-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	163.22
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol?

The IUPAC name of 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol (CID 139471458) is 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol.

What is the SMILES notation for 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol?

The canonical SMILES for 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol is C=C(O)C1=CC(NC)=CC=CC1.

What is the InChIKey of 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol?

The InChIKey is CILXUCNULJRXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(12)9-5-3-4-6-10(7-9)11-2/h3-4,6-7,11-12H,1,5H2,2H3.

What are the key properties of 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol?

1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol has a molecular weight of 163.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol is sourced from PubChem (CID 139471458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139471458 — identifiers, structure, computed properties (public domain)

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