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

C14H23NO3 — CID 54999877

IUPAC2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(CC(C)C)C(C)C)cc1C(=O)O
InChIInChI=1S/C14H23NO3/c1-9(2)7-15(10(3)4)8-12-6-13(14(16)17)11(5)18-12/h6,9-10H,7-8H2,1-5H3,(H,16,17)
InChIKeyIUVYVLXMPBAMLP-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.15
Rot. Bonds6

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

2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 54999877) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID54999877
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(CC(C)C)C(C)C)cc1C(=O)O
InChIInChI=1S/C14H23NO3/c1-9(2)7-15(10(3)4)8-12-6-13(14(16)17)11(5)18-12/h6,9-10H,7-8H2,1-5H3,(H,16,17)
InChIKeyIUVYVLXMPBAMLP-UHFFFAOYSA-N
XLogP3.15
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-2-methylfuran-3-carboxylate
CID 111107898
5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221827
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[[2-cyanopropyl(ethyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54988280
2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
CID 107753395
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 79386693
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
2-methyl-5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]furan-3-carboxylic acid
CID 61455879

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid (CID 54999877) is 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(CC(C)C)C(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is IUVYVLXMPBAMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(2)7-15(10(3)4)8-12-6-13(14(16)17)11(5)18-12/h6,9-10H,7-8H2,1-5H3,(H,16,17).
What are the key properties of 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 54999877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).