2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one

C13H20N2O3 — CID 103442139

IUPAC2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one
SMILESCC1CCN(Cc2cc(=O)c(O)co2)C(CN)C1
InChIInChI=1S/C13H20N2O3/c1-9-2-3-15(10(4-9)6-14)7-11-5-12(16)13(17)8-18-11/h5,8-10,17H,2-4,6-7,14H2,1H3
InChIKeyXEGBTFXVKWHMMI-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.90
Rot. Bonds3

About 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one

2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one (PubChem CID 103442139) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one
PubChem CID103442139
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one
SMILESCC1CCN(Cc2cc(=O)c(O)co2)C(CN)C1
InChIInChI=1S/C13H20N2O3/c1-9-2-3-15(10(4-9)6-14)7-11-5-12(16)13(17)8-18-11/h5,8-10,17H,2-4,6-7,14H2,1H3
InChIKeyXEGBTFXVKWHMMI-UHFFFAOYSA-N
XLogP0.90
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one
CID 102788993
[1-(furan-2-ylmethyl)-4-methylpiperidin-2-yl]methanamine
CID 103440378
2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-4-methylphenol
CID 103440726
4-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-fluorophenol
CID 107692148
5-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenol
CID 103440564
[1-[(2,6-dimethylphenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103440793
5-hydroxy-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyran-4-one
CID 78995679
methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 112632942
[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103440433
[1-[(3,5-dibromo-2-pyridinyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103440485
[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanamine
CID 103440567
[4-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]methanamine
CID 103440446

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one (CID 103442139) is 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one is CC1CCN(Cc2cc(=O)c(O)co2)C(CN)C1.
What is the InChIKey of 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one?
The InChIKey is XEGBTFXVKWHMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-2-3-15(10(4-9)6-14)7-11-5-12(16)13(17)8-18-11/h5,8-10,17H,2-4,6-7,14H2,1H3.
What are the key properties of 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one?
2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one has a molecular weight of 252.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 103442139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).