2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one

C₁₁H₁₇NO₃ — CID 91395945

About 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one

2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one (PubChem CID 91395945) has the molecular formula C₁₁H₁₇NO₃ and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one.

Molecular Properties

• Compound Name: 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one
• PubChem CID: 91395945
• Molecular Formula: C₁₁H₁₇NO₃
• Molecular Weight: 211.26 g/mol
• Exact Mass: 211.12
• IUPAC Name: 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one
• SMILES: CCCN(CC)Cc1occc(=O)c1O
• InChI: InChI=1S/C11H17NO3/c1-3-6-12(4-2)8-10-11(14)9(13)5-7-15-10/h5,7,14H,3-4,6,8H2,1-2H3
• InChIKey: WCSQSDMBZIDFAX-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.26
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one?

The IUPAC name of 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one (CID 91395945) is 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one.

What is the SMILES notation for 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one?

The canonical SMILES for 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one is CCCN(CC)Cc1occc(=O)c1O.

What is the InChIKey of 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one?

The InChIKey is WCSQSDMBZIDFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-6-12(4-2)8-10-11(14)9(13)5-7-15-10/h5,7,14H,3-4,6,8H2,1-2H3.

What are the key properties of 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one?

2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one has a molecular weight of 211.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 91395945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91395945 — identifiers, structure, computed properties (public domain)

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