Salbutamol

C₁₃H₂₁NO₃ — CID 2083

About Salbutamol

Salbutamol (PubChem CID 2083) has the molecular formula C₁₃H₂₁NO₃ and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: Salbutamol
• PubChem CID: 2083
• Molecular Formula: C₁₃H₂₁NO₃
• Molecular Weight: 239.31 g/mol
• Exact Mass: 239.15
• IUPAC Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
• InChIKey: NDAUXUAQIAJITI-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 72.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.31
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Salbutamol?

The IUPAC name of Salbutamol (CID 2083) is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

What is the SMILES notation for Salbutamol?

The canonical SMILES for Salbutamol is CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.

What is the InChIKey of Salbutamol?

The InChIKey is NDAUXUAQIAJITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3.

What are the key properties of Salbutamol?

Salbutamol has a molecular weight of 239.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Salbutamol is sourced from PubChem (CID 2083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2083 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 105 — approved-drug record (CC BY-SA 4.0)

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