Hexylcaine

C₁₆H₂₃NO₂ — CID 10770

About Hexylcaine

Hexylcaine (PubChem CID 10770) has the molecular formula C₁₆H₂₃NO₂ and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(cyclohexylamino)propan-2-yl benzoate.

Molecular Properties

• Compound Name: Hexylcaine
• PubChem CID: 10770
• Molecular Formula: C₁₆H₂₃NO₂
• Molecular Weight: 261.37 g/mol
• Exact Mass: 261.17
• IUPAC Name: 1-(cyclohexylamino)propan-2-yl benzoate
• SMILES: CC(CNC1CCCCC1)OC(=O)c1ccccc1
• InChI: InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3
• InChIKey: DKLKMKYDWHYZTD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.37
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Hexylcaine?

The IUPAC name of Hexylcaine (CID 10770) is 1-(cyclohexylamino)propan-2-yl benzoate.

What is the SMILES notation for Hexylcaine?

The canonical SMILES for Hexylcaine is CC(CNC1CCCCC1)OC(=O)c1ccccc1.

What is the InChIKey of Hexylcaine?

The InChIKey is DKLKMKYDWHYZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3.

What are the key properties of Hexylcaine?

Hexylcaine has a molecular weight of 261.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Hexylcaine is sourced from PubChem (CID 10770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10770 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1373 — approved-drug record (CC BY-SA 4.0)

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