4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid

C13H21NO3 — CID 55054343

IUPAC4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(C)CC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-9-10(6-11(17-9)12(15)16)7-14(5)8-13(2,3)4/h6H,7-8H2,1-5H3,(H,15,16)
InChIKeyJPVPFKGOBLDDNY-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.76
Rot. Bonds4

About 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 55054343) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID55054343
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(C)CC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-9-10(6-11(17-9)12(15)16)7-14(5)8-13(2,3)4/h6H,7-8H2,1-5H3,(H,15,16)
InChIKeyJPVPFKGOBLDDNY-UHFFFAOYSA-N
XLogP2.76
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274684
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 114156102
4-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274669
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
CID 82739295
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274854
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62019167
4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 62979014
5-methyl-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carbohydrazide
CID 63573240

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 55054343) is 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN(C)CC(C)(C)C.
What is the InChIKey of 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is JPVPFKGOBLDDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-10(6-11(17-9)12(15)16)7-14(5)8-13(2,3)4/h6H,7-8H2,1-5H3,(H,15,16).
What are the key properties of 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 55054343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).