Terbutaline

C₁₂H₁₉NO₃ — CID 5403

About Terbutaline

Terbutaline (PubChem CID 5403) has the molecular formula C₁₂H₁₉NO₃ and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: Terbutaline
• PubChem CID: 5403
• Molecular Formula: C₁₂H₁₉NO₃
• Molecular Weight: 225.29 g/mol
• Exact Mass: 225.14
• IUPAC Name: 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
• SMILES: CC(C)(C)NCC(O)c1cc(O)cc(O)c1
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
• InChIKey: XWTYSIMOBUGWOL-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 72.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	225.29
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Terbutaline?

The IUPAC name of Terbutaline (CID 5403) is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol.

What is the SMILES notation for Terbutaline?

The canonical SMILES for Terbutaline is CC(C)(C)NCC(O)c1cc(O)cc(O)c1.

What is the InChIKey of Terbutaline?

The InChIKey is XWTYSIMOBUGWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3.

What are the key properties of Terbutaline?

Terbutaline has a molecular weight of 225.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Terbutaline is sourced from PubChem (CID 5403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5403 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2598 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.