2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one

C12H20N2O3 — CID 79653380

IUPAC2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one
SMILESCN(Cc1cc(=O)c(O)co1)CC(C)(C)CN
InChIInChI=1S/C12H20N2O3/c1-12(2,7-13)8-14(3)5-9-4-10(15)11(16)6-17-9/h4,6,16H,5,7-8,13H2,1-3H3
InChIKeyQJHSFUOBMBIUSN-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.76
Rot. Bonds5

About 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one

2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one (PubChem CID 79653380) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one
PubChem CID79653380
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one
SMILESCN(Cc1cc(=O)c(O)co1)CC(C)(C)CN
InChIInChI=1S/C12H20N2O3/c1-12(2,7-13)8-14(3)5-9-4-10(15)11(16)6-17-9/h4,6,16H,5,7-8,13H2,1-3H3
InChIKeyQJHSFUOBMBIUSN-UHFFFAOYSA-N
XLogP0.76
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one (CID 79653380) is 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one is CN(Cc1cc(=O)c(O)co1)CC(C)(C)CN.
What is the InChIKey of 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one?
The InChIKey is QJHSFUOBMBIUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,7-13)8-14(3)5-9-4-10(15)11(16)6-17-9/h4,6,16H,5,7-8,13H2,1-3H3.
What are the key properties of 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one?
2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one has a molecular weight of 240.30 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 79653380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).