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

C13H22N2O4 — CID 106149182

IUPAC5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCC(C)(O)CN(C)C)cc1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-9-11(12(16)17)5-10(19-9)6-14-7-13(2,18)8-15(3)4/h5,14,18H,6-8H2,1-4H3,(H,16,17)
InChIKeyLKMVIJPASMZVLT-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.69
Rot. Bonds7

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

5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 106149182) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID106149182
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCC(C)(O)CN(C)C)cc1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-9-11(12(16)17)5-10(19-9)6-14-7-13(2,18)8-15(3)4/h5,14,18H,6-8H2,1-4H3,(H,16,17)
InChIKeyLKMVIJPASMZVLT-UHFFFAOYSA-N
XLogP0.69
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 106294457
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 79386693
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid
CID 106145745
methyl 5-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 43231477
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
methyl 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]furan-2-carboxylate
CID 103923755
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103267771

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 106149182) is 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNCC(C)(O)CN(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is LKMVIJPASMZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9-11(12(16)17)5-10(19-9)6-14-7-13(2,18)8-15(3)4/h5,14,18H,6-8H2,1-4H3,(H,16,17).
What are the key properties of 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 106149182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).