2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one

C11H18N2O3 — CID 82064053

IUPAC2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one
SMILESCN(C)CCCOc1coc(CN)cc1=O
InChIInChI=1S/C11H18N2O3/c1-13(2)4-3-5-15-11-8-16-9(7-12)6-10(11)14/h6,8H,3-5,7,12H2,1-2H3
InChIKeyOFPYBRWMTULQED-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.43
Rot. Bonds6

About 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one

2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one (PubChem CID 82064053) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one
PubChem CID82064053
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one
SMILESCN(C)CCCOc1coc(CN)cc1=O
InChIInChI=1S/C11H18N2O3/c1-13(2)4-3-5-15-11-8-16-9(7-12)6-10(11)14/h6,8H,3-5,7,12H2,1-2H3
InChIKeyOFPYBRWMTULQED-UHFFFAOYSA-N
XLogP0.43
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Aminomethyl-5-methoxy-pyran-4-one
CID 5079829
2-(Aminomethyl)-5-butoxypyran-4-one
CID 82064025
2-(Aminomethyl)-5-propoxy-4H-pyran-4-one
CID 42625908
2-(Aminomethyl)-5-ethoxypyran-4-one
CID 82063231
2-(Aminomethyl)-5-pentoxypyran-4-one
CID 82064026
2-(Aminomethyl)-5-(2-methylpropoxy)pyran-4-one
CID 82064031
2-(Aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82064049
2-(Aminomethyl)-5-[2-(dimethylamino)ethoxy]pyran-4-one
CID 82064050
2-(Aminomethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one
CID 82064052
2-(Aminomethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one
CID 82064054
3-[3-(Dimethylamino)propoxy]-2-methylpyran-4-one
CID 82064670
2-[[3-Aminopropyl(methyl)amino]methyl]-5-hydroxypyran-4-one
CID 115319208

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one (CID 82064053) is 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one is CN(C)CCCOc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one?
The InChIKey is OFPYBRWMTULQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-13(2)4-3-5-15-11-8-16-9(7-12)6-10(11)14/h6,8H,3-5,7,12H2,1-2H3.
What are the key properties of 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one?
2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one has a molecular weight of 226.28 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one is sourced from PubChem (CID 82064053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).