Toliprolol

C₁₃H₂₁NO₂ — CID 18047

About Toliprolol

Toliprolol (PubChem CID 18047) has the molecular formula C₁₃H₂₁NO₂ and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

• Compound Name: Toliprolol
• PubChem CID: 18047
• Molecular Formula: C₁₃H₂₁NO₂
• Molecular Weight: 223.32 g/mol
• Exact Mass: 223.16
• IUPAC Name: 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
• SMILES: Cc1cccc(OCC(O)CNC(C)C)c1
• InChI: InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3
• InChIKey: NXQMNKUGGYNLBY-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.32
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Toliprolol?

The IUPAC name of Toliprolol (CID 18047) is 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol.

What is the SMILES notation for Toliprolol?

The canonical SMILES for Toliprolol is Cc1cccc(OCC(O)CNC(C)C)c1.

What is the InChIKey of Toliprolol?

The InChIKey is NXQMNKUGGYNLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3.

What are the key properties of Toliprolol?

Toliprolol has a molecular weight of 223.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Toliprolol is sourced from PubChem (CID 18047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18047 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3616 — approved-drug record (CC BY-SA 4.0)

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