2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one

C12H19NO4 — CID 60689502

IUPAC2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESCCCCN(CCO)Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H19NO4/c1-2-3-4-13(5-6-14)8-10-7-11(15)12(16)9-17-10/h7,9,14,16H,2-6,8H2,1H3
InChIKeyOBTKETIPEFGNRY-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.94
Rot. Bonds7

About 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one

2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 60689502) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID60689502
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESCCCCN(CCO)Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H19NO4/c1-2-3-4-13(5-6-14)8-10-7-11(15)12(16)9-17-10/h7,9,14,16H,2-6,8H2,1H3
InChIKeyOBTKETIPEFGNRY-UHFFFAOYSA-N
XLogP0.94
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one (CID 60689502) is 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one is CCCCN(CCO)Cc1cc(=O)c(O)co1.
What is the InChIKey of 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is OBTKETIPEFGNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-4-13(5-6-14)8-10-7-11(15)12(16)9-17-10/h7,9,14,16H,2-6,8H2,1H3.
What are the key properties of 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 241.29 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 60689502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).