Epirenamine

C₉H₁₃NO₃ — CID 838

About Epirenamine

Epirenamine (PubChem CID 838) has the molecular formula C₉H₁₃NO₃ and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: Epirenamine
• PubChem CID: 838
• Molecular Formula: C₉H₁₃NO₃
• Molecular Weight: 183.21 g/mol
• Exact Mass: 183.09
• IUPAC Name: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
• SMILES: CNCC(O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
• InChIKey: UCTWMZQNUQWSLP-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 72.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	183.21
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Epirenamine?

The IUPAC name of Epirenamine (CID 838) is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

What is the SMILES notation for Epirenamine?

The canonical SMILES for Epirenamine is CNCC(O)c1ccc(O)c(O)c1.

What is the InChIKey of Epirenamine?

The InChIKey is UCTWMZQNUQWSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3.

What are the key properties of Epirenamine?

Epirenamine has a molecular weight of 183.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Epirenamine is sourced from PubChem (CID 838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 838 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4508 — approved-drug record (CC BY-SA 4.0)

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