Oxymetazoline

C₁₆H₂₄N₂O — CID 4636

About Oxymetazoline

Oxymetazoline (PubChem CID 4636) has the molecular formula C₁₆H₂₄N₂O and a molecular weight of 260.38 g/mol. Its IUPAC name is 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol.

Molecular Properties

• Compound Name: Oxymetazoline
• PubChem CID: 4636
• Molecular Formula: C₁₆H₂₄N₂O
• Molecular Weight: 260.38 g/mol
• Exact Mass: 260.19
• IUPAC Name: 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol
• SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
• InChI: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
• InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.38
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Oxymetazoline?

The IUPAC name of Oxymetazoline (CID 4636) is 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol.

What is the SMILES notation for Oxymetazoline?

The canonical SMILES for Oxymetazoline is Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.

What is the InChIKey of Oxymetazoline?

The InChIKey is WYWIFABBXFUGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18).

What are the key properties of Oxymetazoline?

Oxymetazoline has a molecular weight of 260.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Oxymetazoline is sourced from PubChem (CID 4636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4636 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2032 — approved-drug record (CC BY-SA 4.0)

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