Crotamiton

C₁₃H₁₇NO — CID 2883

About Crotamiton

Crotamiton (PubChem CID 2883) has the molecular formula C₁₃H₁₇NO and a molecular weight of 203.28 g/mol. Its IUPAC name is N-ethyl-N-(2-methylphenyl)but-2-enamide.

Molecular Properties

• Compound Name: Crotamiton
• PubChem CID: 2883
• Molecular Formula: C₁₃H₁₇NO
• Molecular Weight: 203.28 g/mol
• Exact Mass: 203.13
• IUPAC Name: N-ethyl-N-(2-methylphenyl)but-2-enamide
• SMILES: CC=CC(=O)N(CC)c1ccccc1C
• InChI: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
• InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	203.28
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Crotamiton?

The IUPAC name of Crotamiton (CID 2883) is N-ethyl-N-(2-methylphenyl)but-2-enamide.

What is the SMILES notation for Crotamiton?

The canonical SMILES for Crotamiton is CC=CC(=O)N(CC)c1ccccc1C.

What is the InChIKey of Crotamiton?

The InChIKey is DNTGGZPQPQTDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3.

What are the key properties of Crotamiton?

Crotamiton has a molecular weight of 203.28 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Crotamiton is sourced from PubChem (CID 2883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2883 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 744 — approved-drug record (CC BY-SA 4.0)

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