5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid

C13H14N2O3 — CID 114698811

IUPAC5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid
SMILESCc1cnccc1CNCc1ccc(C(=O)O)o1
InChIInChI=1S/C13H14N2O3/c1-9-6-14-5-4-10(9)7-15-8-11-2-3-12(18-11)13(16)17/h2-6,15H,7-8H2,1H3,(H,16,17)
InChIKeyAJEYZNFZXQMAQP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.97
Rot. Bonds5

About 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid

5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid (PubChem CID 114698811) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid
PubChem CID114698811
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid
SMILESCc1cnccc1CNCc1ccc(C(=O)O)o1
InChIInChI=1S/C13H14N2O3/c1-9-6-14-5-4-10(9)7-15-8-11-2-3-12(18-11)13(16)17/h2-6,15H,7-8H2,1H3,(H,16,17)
InChIKeyAJEYZNFZXQMAQP-UHFFFAOYSA-N
XLogP1.97
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317797
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
3-[[(3-methyl-4-pyridinyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103267005
2-methyl-3-[(3-methyl-4-pyridinyl)methylamino]propanoic acid
CID 114699734
3-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107370049
5-methyl-4-[(3-methyl-4-pyridinyl)methylsulfamoyl]furan-2-carboxylic acid
CID 114698518
N,N-dimethyl-2-[(3-methyl-4-pyridinyl)methylamino]acetamide
CID 114699849
methyl 3-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylate
CID 114699136
5-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 63316587
1-(3,4-difluorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114698678
5-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]furan-2-carboxylic acid
CID 81404845
2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid
CID 106700569

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid (CID 114698811) is 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid is Cc1cnccc1CNCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid?
The InChIKey is AJEYZNFZXQMAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-6-14-5-4-10(9)7-15-8-11-2-3-12(18-11)13(16)17/h2-6,15H,7-8H2,1H3,(H,16,17).
What are the key properties of 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid?
5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114698811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).