5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid

C13H18N2O3 — CID 54988281

IUPAC5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCCN(Cc1cc(C)c(C(=O)O)o1)CC(C)C#N
InChIInChI=1S/C13H18N2O3/c1-4-15(7-9(2)6-14)8-11-5-10(3)12(18-11)13(16)17/h5,9H,4,7-8H2,1-3H3,(H,16,17)
InChIKeySAPQLLXDFNYZDB-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.27
Rot. Bonds6

About 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid

5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 54988281) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID54988281
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCCN(Cc1cc(C)c(C(=O)O)o1)CC(C)C#N
InChIInChI=1S/C13H18N2O3/c1-4-15(7-9(2)6-14)8-11-5-10(3)12(18-11)13(16)17/h5,9H,4,7-8H2,1-3H3,(H,16,17)
InChIKeySAPQLLXDFNYZDB-UHFFFAOYSA-N
XLogP2.27
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid (CID 54988281) is 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid is CCN(Cc1cc(C)c(C(=O)O)o1)CC(C)C#N.
What is the InChIKey of 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is SAPQLLXDFNYZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-15(7-9(2)6-14)8-11-5-10(3)12(18-11)13(16)17/h5,9H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 54988281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).