2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid

C13H21NO3 — CID 43570316

IUPAC2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(C)C(C)C)cc1C(=O)O
InChIInChI=1S/C13H21NO3/c1-8(2)9(3)14(5)7-11-6-12(13(15)16)10(4)17-11/h6,8-9H,7H2,1-5H3,(H,15,16)
InChIKeyABAGYADQUDVARK-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.76
Rot. Bonds5

About 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 43570316) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID43570316
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(C)C(C)C)cc1C(=O)O
InChIInChI=1S/C13H21NO3/c1-8(2)9(3)14(5)7-11-6-12(13(15)16)10(4)17-11/h6,8-9H,7H2,1-5H3,(H,15,16)
InChIKeyABAGYADQUDVARK-UHFFFAOYSA-N
XLogP2.76
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 54999877
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 79386693
5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221827
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
5-[[2-cyanopropyl(ethyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54988280
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
2-methyl-5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]furan-3-carboxylic acid
CID 61455879
5-[[2-(3-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222703
5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222346

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid (CID 43570316) is 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(C)C(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is ABAGYADQUDVARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)9(3)14(5)7-11-6-12(13(15)16)10(4)17-11/h6,8-9H,7H2,1-5H3,(H,15,16).
What are the key properties of 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43570316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).