5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid

C13H21NO3 — CID 103462758

IUPAC5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCC(C)(C)CNCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-5-13(3,4)8-14-7-10-6-9(2)11(17-10)12(15)16/h6,14H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyFNBNJATXRCCQEL-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.81
Rot. Bonds6

About 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid

5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103462758) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103462758
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCC(C)(C)CNCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-5-13(3,4)8-14-7-10-6-9(2)11(17-10)12(15)16/h6,14H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyFNBNJATXRCCQEL-UHFFFAOYSA-N
XLogP2.81
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 106149092
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 103252064
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133409

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid (CID 103462758) is 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid is CCC(C)(C)CNCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is FNBNJATXRCCQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-13(3,4)8-14-7-10-6-9(2)11(17-10)12(15)16/h6,14H,5,7-8H2,1-4H3,(H,15,16).
What are the key properties of 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103462758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).