Isoetharine

C₁₃H₂₁NO₃ — CID 3762

About Isoetharine

Isoetharine (PubChem CID 3762) has the molecular formula C₁₃H₂₁NO₃ and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: Isoetharine
• PubChem CID: 3762
• Molecular Formula: C₁₃H₂₁NO₃
• Molecular Weight: 239.31 g/mol
• Exact Mass: 239.15
• IUPAC Name: 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
• SMILES: CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
• InChIKey: HUYWAWARQUIQLE-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 72.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.31
LogP ≤ 5	1.91
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 Isoetharine?

The IUPAC name of Isoetharine (CID 3762) is 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol.

What is the SMILES notation for Isoetharine?

The canonical SMILES for Isoetharine is CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.

What is the InChIKey of Isoetharine?

The InChIKey is HUYWAWARQUIQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3.

What are the key properties of Isoetharine?

Isoetharine has a molecular weight of 239.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Isoetharine is sourced from PubChem (CID 3762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3762 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1491 — approved-drug record (CC BY-SA 4.0)

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