Naepaine

C₁₄H₂₂N₂O₂ — CID 11964

About Naepaine

Naepaine (PubChem CID 11964) has the molecular formula C₁₄H₂₂N₂O₂ and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(pentylamino)ethyl 4-aminobenzoate.

Molecular Properties

• Compound Name: Naepaine
• PubChem CID: 11964
• Molecular Formula: C₁₄H₂₂N₂O₂
• Molecular Weight: 250.34 g/mol
• Exact Mass: 250.17
• IUPAC Name: 2-(pentylamino)ethyl 4-aminobenzoate
• SMILES: CCCCCNCCOC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C14H22N2O2/c1-2-3-4-9-16-10-11-18-14(17)12-5-7-13(15)8-6-12/h5-8,16H,2-4,9-11,15H2,1H3
• InChIKey: UYXHCVFXDBNRQW-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.34
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Naepaine?

The IUPAC name of Naepaine (CID 11964) is 2-(pentylamino)ethyl 4-aminobenzoate.

What is the SMILES notation for Naepaine?

The canonical SMILES for Naepaine is CCCCCNCCOC(=O)c1ccc(N)cc1.

What is the InChIKey of Naepaine?

The InChIKey is UYXHCVFXDBNRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-3-4-9-16-10-11-18-14(17)12-5-7-13(15)8-6-12/h5-8,16H,2-4,9-11,15H2,1H3.

What are the key properties of Naepaine?

Naepaine has a molecular weight of 250.34 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Naepaine is sourced from PubChem (CID 11964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11964 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3789 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.