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

C12H19NO3 — CID 43477425

IUPAC2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)CC(C)C)cc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-8(2)6-13(4)7-10-5-11(12(14)15)9(3)16-10/h5,8H,6-7H2,1-4H3,(H,14,15)
InChIKeyCZENGSLNWSNPLH-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.37
Rot. Bonds5

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

2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 43477425) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
PubChem CID43477425
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)CC(C)C)cc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-8(2)6-13(4)7-10-5-11(12(14)15)9(3)16-10/h5,8H,6-7H2,1-4H3,(H,14,15)
InChIKeyCZENGSLNWSNPLH-UHFFFAOYSA-N
XLogP2.37
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 54999877
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 79386693
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
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
5-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114950163
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 55261157
5-[[2-cyanopropyl(ethyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54988280
2-methyl-5-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]furan-3-carboxylic acid
CID 61428919

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid (CID 43477425) is 2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)CC(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is CZENGSLNWSNPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(2)6-13(4)7-10-5-11(12(14)15)9(3)16-10/h5,8H,6-7H2,1-4H3,(H,14,15).
What are the key properties of 2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.37, 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(2-methylpropyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).