5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C12H19NO4 — CID 79386693

IUPAC5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)CC(C)(C)O)cc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8-10(11(14)15)5-9(17-8)6-13(4)7-12(2,3)16/h5,16H,6-7H2,1-4H3,(H,14,15)
InChIKeyMHYLUTWFZBPBNI-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.49
Rot. Bonds5

About 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 79386693) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID79386693
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)CC(C)(C)O)cc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8-10(11(14)15)5-9(17-8)6-13(4)7-12(2,3)16/h5,16H,6-7H2,1-4H3,(H,14,15)
InChIKeyMHYLUTWFZBPBNI-UHFFFAOYSA-N
XLogP1.49
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 79387056
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
5-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114950163
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 106149182
2-methyl-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 55261157
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
2-methyl-5-[[methyl(oxan-3-ylmethyl)amino]methyl]furan-3-carboxylic acid
CID 63713788
2-methyl-5-[[methyl-(6-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119221765
5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222476
2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 54999877

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 79386693) is 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)CC(C)(C)O)cc1C(=O)O.
What is the InChIKey of 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is MHYLUTWFZBPBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8-10(11(14)15)5-9(17-8)6-13(4)7-12(2,3)16/h5,16H,6-7H2,1-4H3,(H,14,15).
What are the key properties of 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 79386693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).