1-(pentylamino)cyclohexa-3,5-diene-1,3-diol

C₁₁H₁₉NO₂ — CID 67790387

About 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol

1-(pentylamino)cyclohexa-3,5-diene-1,3-diol (PubChem CID 67790387) has the molecular formula C₁₁H₁₉NO₂ and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol.

Molecular Properties

• Compound Name: 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol
• PubChem CID: 67790387
• Molecular Formula: C₁₁H₁₉NO₂
• Molecular Weight: 197.28 g/mol
• Exact Mass: 197.14
• IUPAC Name: 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol
• SMILES: CCCCCNC1(O)C=CC=C(O)C1
• InChI: InChI=1S/C11H19NO2/c1-2-3-4-8-12-11(14)7-5-6-10(13)9-11/h5-7,12-14H,2-4,8-9H2,1H3
• InChIKey: AOUZMZILMQELOJ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	197.28
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol?

The IUPAC name of 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol (CID 67790387) is 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol.

What is the SMILES notation for 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol?

The canonical SMILES for 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol is CCCCCNC1(O)C=CC=C(O)C1.

What is the InChIKey of 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol?

The InChIKey is AOUZMZILMQELOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-3-4-8-12-11(14)7-5-6-10(13)9-11/h5-7,12-14H,2-4,8-9H2,1H3.

What are the key properties of 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol?

1-(pentylamino)cyclohexa-3,5-diene-1,3-diol has a molecular weight of 197.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(pentylamino)cyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 67790387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67790387 — identifiers, structure, computed properties (public domain)

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