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

C13H21NO3 — CID 43621043

IUPAC5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCCN(CCC)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-4-6-14(7-5-2)9-11-8-10(3)12(17-11)13(15)16/h8H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyIXHXTWWTNAAYKZ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.91
Rot. Bonds7

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

5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43621043) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID43621043
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCCN(CCC)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-4-6-14(7-5-2)9-11-8-10(3)12(17-11)13(15)16/h8H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyIXHXTWWTNAAYKZ-UHFFFAOYSA-N
XLogP2.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

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Related Compounds

5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 61377893
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 54988281
3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 43621110
2-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methyl-propylamino]-N,N-dimethylacetamide
CID 63577547
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-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
methyl 5-[[ethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 60762881
5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 105415399

Frequently Asked Questions

What is the IUPAC name of 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid (CID 43621043) is 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid is CCCN(CCC)Cc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is IXHXTWWTNAAYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-6-14(7-5-2)9-11-8-10(3)12(17-11)13(15)16/h8H,4-7,9H2,1-3H3,(H,15,16).
What are the key properties of 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43621043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).