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

C11H17NO3 — CID 91395945

IUPAC2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one
SMILESCCCN(CC)Cc1occc(=O)c1O
InChIInChI=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
InChIKeyWCSQSDMBZIDFAX-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.58
Rot. Bonds5

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 Name2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one
PubChem CID91395945
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-[[ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one
SMILESCCCN(CC)Cc1occc(=O)c1O
InChIInChI=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
InChIKeyWCSQSDMBZIDFAX-UHFFFAOYSA-N
XLogP1.58
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).