N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine

C₁₃H₁₅ClN₂O — CID 65239880

About N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine

N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 65239880) has the molecular formula C₁₃H₁₅ClN₂O and a molecular weight of 250.73 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
• PubChem CID: 65239880
• Molecular Formula: C₁₃H₁₅ClN₂O
• Molecular Weight: 250.73 g/mol
• Exact Mass: 250.09
• IUPAC Name: N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
• SMILES: CCCNCc1cnoc1-c1ccccc1Cl
• InChI: InChI=1S/C13H15ClN2O/c1-2-7-15-8-10-9-16-17-13(10)11-5-3-4-6-12(11)14/h3-6,9,15H,2,7-8H2,1H3
• InChIKey: KIBCLHINONWZTA-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 38.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.73
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine?

The IUPAC name of N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine (CID 65239880) is N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine.

What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine?

The canonical SMILES for N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1cnoc1-c1ccccc1Cl.

What is the InChIKey of N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine?

The InChIKey is KIBCLHINONWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-2-7-15-8-10-9-16-17-13(10)11-5-3-4-6-12(11)14/h3-6,9,15H,2,7-8H2,1H3.

What are the key properties of N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine?

N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 250.73 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 65239880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 65239880 — identifiers, structure, computed properties (public domain)

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