3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one

C11H21NO3 — CID 103058171

IUPAC3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one
SMILESCN(CC1COCCC1=O)C(C)(C)CO
InChIInChI=1S/C11H21NO3/c1-11(2,8-13)12(3)6-9-7-15-5-4-10(9)14/h9,13H,4-8H2,1-3H3
InChIKeyFFJJODXIYCSDQW-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.29
Rot. Bonds4

About 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one

3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one (PubChem CID 103058171) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one
PubChem CID103058171
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one
SMILESCN(CC1COCCC1=O)C(C)(C)CO
InChIInChI=1S/C11H21NO3/c1-11(2,8-13)12(3)6-9-7-15-5-4-10(9)14/h9,13H,4-8H2,1-3H3
InChIKeyFFJJODXIYCSDQW-UHFFFAOYSA-N
XLogP0.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[[cyclopropylmethyl(methyl)amino]methyl]oxan-4-one
CID 103057758
3-[[cycloheptyl(methyl)amino]methyl]oxan-4-one
CID 103057733
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one
CID 103057771
3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one
CID 103058086
3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]oxan-4-one
CID 103057634
3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]oxan-4-one
CID 103057834
3-[[butyl(ethyl)amino]methyl]oxan-4-one
CID 103057614
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one
CID 103057738
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-2-methylpropan-1-ol
CID 113476276
3-(2,3-dihydroxypropyl)oxan-4-one
CID 106468875

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one?
The IUPAC name of 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one (CID 103058171) is 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one?
The canonical SMILES for 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one is CN(CC1COCCC1=O)C(C)(C)CO.
What is the InChIKey of 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one?
The InChIKey is FFJJODXIYCSDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(2,8-13)12(3)6-9-7-15-5-4-10(9)14/h9,13H,4-8H2,1-3H3.
What are the key properties of 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one?
3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one has a molecular weight of 215.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one is sourced from PubChem (CID 103058171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).