2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one

C10H16N2O3 — CID 115319208

IUPAC2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one
SMILESCN(CCCN)Cc1cc(=O)c(O)co1
InChIInChI=1S/C10H16N2O3/c1-12(4-2-3-11)6-8-5-9(13)10(14)7-15-8/h5,7,14H,2-4,6,11H2,1H3
InChIKeyDBPMLKQNURKIMU-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.13
Rot. Bonds5

About 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one

2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 115319208) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID115319208
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one
SMILESCN(CCCN)Cc1cc(=O)c(O)co1
InChIInChI=1S/C10H16N2O3/c1-12(4-2-3-11)6-8-5-9(13)10(14)7-15-8/h5,7,14H,2-4,6,11H2,1H3
InChIKeyDBPMLKQNURKIMU-UHFFFAOYSA-N
XLogP0.13
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Dimethylamino)methyl]-5-hydroxypyran-4-one
CID 90672509
5-Hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one
CID 130407858
5-Hydroxy-2-[(2-methylpropylamino)methyl]pyran-4-one
CID 130407941
2,2'-[Butane-1,4-diylbis(iminomethanediyl)]bis(5-hydroxy-4h-pyran-4-one)
CID 162761122
2,2'-[Ethane-1,2-diylbis(iminomethanediyl)]bis(5-hydroxy-4h-pyran-4-one)
CID 171127135
2,2'-[Propane-1,3-diylbis(iminomethanediyl)]bis(5-hydroxy-4h-pyran-4-one)
CID 171127143
5-Hydroxy-2-(methylaminomethyl)pyran-4-one
CID 53784148
5-hydroxy-2-(piperazin-1-ylmethyl)-4H-pyran-4-one
CID 33679502
2-[[Ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 46214886
3-Hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one
CID 46215041
5-Hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one
CID 57629430
2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 89060834

Frequently Asked Questions

What is the IUPAC name of 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one (CID 115319208) is 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one is CN(CCCN)Cc1cc(=O)c(O)co1.
What is the InChIKey of 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is DBPMLKQNURKIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-12(4-2-3-11)6-8-5-9(13)10(14)7-15-8/h5,7,14H,2-4,6,11H2,1H3.
What are the key properties of 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 212.25 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 115319208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).