5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid

C13H14N2O3 — CID 43564388

IUPAC5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid
SMILESCN(Cc1ccncc1)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C13H14N2O3/c1-15(8-10-4-6-14-7-5-10)9-11-2-3-12(18-11)13(16)17/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyBRHQTAPGBNQDLV-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.00
Rot. Bonds5

About 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid

5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 43564388) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid
PubChem CID43564388
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid
SMILESCN(Cc1ccncc1)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C13H14N2O3/c1-15(8-10-4-6-14-7-5-10)9-11-2-3-12(18-11)13(16)17/h2-7H,8-9H2,1H3,(H,16,17)
InChIKeyBRHQTAPGBNQDLV-UHFFFAOYSA-N
XLogP2.00
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(4-fluorophenyl)methyl-methylamino]methyl]furan-2-carbohydrazide
CID 63577746
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
5-[[2-[cyclopentyl(methyl)amino]ethyl-methylamino]methyl]furan-2-carboxylic acid
CID 134714681
5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]furan-2-carboxylic acid
CID 55174998
5-[[(4-methoxy-2-methylphenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 167884511
5-[ethyl(pyridin-4-ylmethyl)sulfamoyl]furan-2-carboxylic acid
CID 60952354
3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63068120
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664654
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
CID 62392237
N-[[4-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]methyl]ethanamine
CID 62434387
5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 54980900
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid (CID 43564388) is 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid is CN(Cc1ccncc1)Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is BRHQTAPGBNQDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15(8-10-4-6-14-7-5-10)9-11-2-3-12(18-11)13(16)17/h2-7H,8-9H2,1H3,(H,16,17).
What are the key properties of 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid?
5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43564388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).