3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol

C₁₂H₁₇NO — CID 156531517

About 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol

3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol (PubChem CID 156531517) has the molecular formula C₁₂H₁₇NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol.

Molecular Properties

• Compound Name: 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol
• PubChem CID: 156531517
• Molecular Formula: C₁₂H₁₇NO
• Molecular Weight: 191.27 g/mol
• Exact Mass: 191.13
• IUPAC Name: 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol
• SMILES: C=C(O)C(N)CCC1=CC=CCC=C1
• InChI: InChI=1S/C12H17NO/c1-10(14)12(13)9-8-11-6-4-2-3-5-7-11/h2,4-7,12,14H,1,3,8-9,13H2
• InChIKey: CJRMNGRBUNGBFA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 46.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	191.27
LogP ≤ 5	2.61
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 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol?

The IUPAC name of 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol (CID 156531517) is 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol.

What is the SMILES notation for 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol?

The canonical SMILES for 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol is C=C(O)C(N)CCC1=CC=CCC=C1.

What is the InChIKey of 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol?

The InChIKey is CJRMNGRBUNGBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10(14)12(13)9-8-11-6-4-2-3-5-7-11/h2,4-7,12,14H,1,3,8-9,13H2.

What are the key properties of 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol?

3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol has a molecular weight of 191.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol is sourced from PubChem (CID 156531517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156531517 — identifiers, structure, computed properties (public domain)

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