Ethambutol

C₁₀H₂₄N₂O₂ — CID 14052

About Ethambutol

Ethambutol (PubChem CID 14052) has the molecular formula C₁₀H₂₄N₂O₂ and a molecular weight of 204.31 g/mol. Its IUPAC name is (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol.

Molecular Properties

• Compound Name: Ethambutol
• PubChem CID: 14052
• Molecular Formula: C₁₀H₂₄N₂O₂
• Molecular Weight: 204.31 g/mol
• Exact Mass: 204.18
• IUPAC Name: (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
• SMILES: CC[C@@H](CO)NCCN[C@@H](CC)CO
• InChI: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
• InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
• XLogP: -0.29
• TPSA: 64.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	204.31
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethambutol?

The IUPAC name of Ethambutol (CID 14052) is (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol.

What is the SMILES notation for Ethambutol?

The canonical SMILES for Ethambutol is CC[C@@H](CO)NCCN[C@@H](CC)CO.

What is the InChIKey of Ethambutol?

The InChIKey is AEUTYOVWOVBAKS-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1.

What are the key properties of Ethambutol?

Ethambutol has a molecular weight of 204.31 g/mol, XLogP of -0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethambutol is sourced from PubChem (CID 14052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14052 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1073 — approved-drug record (CC BY-SA 4.0)

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