Proparacaine

C₁₆H₂₆N₂O₃ — CID 4935

About Proparacaine

Proparacaine (PubChem CID 4935) has the molecular formula C₁₆H₂₆N₂O₃ and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate.

Molecular Properties

• Compound Name: Proparacaine
• PubChem CID: 4935
• Molecular Formula: C₁₆H₂₆N₂O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.19
• IUPAC Name: 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate
• SMILES: CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
• InChI: InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
• InChIKey: KCLANYCVBBTKTO-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.40
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Proparacaine?

The IUPAC name of Proparacaine (CID 4935) is 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate.

What is the SMILES notation for Proparacaine?

The canonical SMILES for Proparacaine is CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.

What is the InChIKey of Proparacaine?

The InChIKey is KCLANYCVBBTKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3.

What are the key properties of Proparacaine?

Proparacaine has a molecular weight of 294.40 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Proparacaine is sourced from PubChem (CID 4935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4935 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2294 — approved-drug record (CC BY-SA 4.0)

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