5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid

C12H16N2O3 — CID 54998544

IUPAC5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)N(CCC#N)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C12H16N2O3/c1-9(2)14(7-3-6-13)8-10-4-5-11(17-10)12(15)16/h4-5,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyFGGMKYSCQQGHBG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.10
Rot. Bonds6

About 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid

5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 54998544) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID54998544
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)N(CCC#N)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C12H16N2O3/c1-9(2)14(7-3-6-13)8-10-4-5-11(17-10)12(15)16/h4-5,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyFGGMKYSCQQGHBG-UHFFFAOYSA-N
XLogP2.10
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[2-cyanoethyl(propan-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-[[2-cyanoethyl(cyclopropyl)amino]methyl]furan-2-carboxylic acid
CID 54997252
3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid
CID 54998542
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]furan-2-carboxylic acid
CID 43578645
5-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 55004839
2-[[5-(hydroxymethyl)furan-2-yl]methyl-propan-2-ylamino]ethanol
CID 115880076
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
CID 62035070
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
N-(2-cyanoethyl)-5-ethyl-N-methylfuran-2-carboxamide
CID 112726763
5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]furan-2-carbohydrazide
CID 55215009
5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 54980900
2-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-3-carbohydrazide
CID 63578917

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid (CID 54998544) is 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid is CC(C)N(CCC#N)Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is FGGMKYSCQQGHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9(2)14(7-3-6-13)8-10-4-5-11(17-10)12(15)16/h4-5,9H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid?
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanoethyl(propan-2-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 54998544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).