2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one

C12H18N2O3 — CID 82064049

IUPAC2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESNCc1cc(=O)c(OCCN2CCCC2)co1
InChIInChI=1S/C12H18N2O3/c13-8-10-7-11(15)12(9-17-10)16-6-5-14-3-1-2-4-14/h7,9H,1-6,8,13H2
InChIKeyXABURVNNGUXEPO-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.57
Rot. Bonds5

About 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one

2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one (PubChem CID 82064049) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
PubChem CID82064049
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESNCc1cc(=O)c(OCCN2CCCC2)co1
InChIInChI=1S/C12H18N2O3/c13-8-10-7-11(15)12(9-17-10)16-6-5-14-3-1-2-4-14/h7,9H,1-6,8,13H2
InChIKeyXABURVNNGUXEPO-UHFFFAOYSA-N
XLogP0.57
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Ethoxy-2-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 58662221
2-Aminomethyl-5-(2-pyrrolidin-1-yl-ethoxy)-pyridin-4-ol
CID 59300403
[4-Oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate
CID 87956547
5-hydroxy-2-(pyrrolidin-1-ylmethyl)-4H-pyran-4-one
CID 49652062
2-[[3-(Aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one
CID 62063782
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-[3-(dimethylamino)propoxy]pyran-4-one
CID 82064053
2-(Aminomethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one
CID 82064054
2-Methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82064657
2-[[3-(Aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride
CID 120773128
2-[[3-(Aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
CID 120773129

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one (CID 82064049) is 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one is NCc1cc(=O)c(OCCN2CCCC2)co1.
What is the InChIKey of 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The InChIKey is XABURVNNGUXEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c13-8-10-7-11(15)12(9-17-10)16-6-5-14-3-1-2-4-14/h7,9H,1-6,8,13H2.
What are the key properties of 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one has a molecular weight of 238.29 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one is sourced from PubChem (CID 82064049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).