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

C13H21NO3 — CID 43621110

IUPAC3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESCCCC(C)N(C)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-5-6-10(3)14(4)8-11-7-9(2)12(17-11)13(15)16/h7,10H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyVVUZCQUPTPUAMH-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.91
Rot. Bonds6

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

3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 43621110) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID43621110
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESCCCC(C)N(C)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-5-6-10(3)14(4)8-11-7-9(2)12(17-11)13(15)16/h7,10H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyVVUZCQUPTPUAMH-UHFFFAOYSA-N
XLogP2.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 43621043
5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 61377893
5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 54988281
3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 61451391
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 79387056
5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103248441
3-methyl-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]furan-2-carbohydrazide
CID 79491300
3-methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]furan-2-carboxylic acid
CID 63236410
5-[[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103268721
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
CID 43621008

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid (CID 43621110) is 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid is CCCC(C)N(C)Cc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is VVUZCQUPTPUAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-10(3)14(4)8-11-7-9(2)12(17-11)13(15)16/h7,10H,5-6,8H2,1-4H3,(H,15,16).
What are the key properties of 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid?
3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43621110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).