5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid

C12H13NO4 — CID 63317717

IUPAC5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(CNCc2ccc(C(=O)O)o2)o1
InChIInChI=1S/C12H13NO4/c1-8-2-3-9(16-8)6-13-7-10-4-5-11(17-10)12(14)15/h2-5,13H,6-7H2,1H3,(H,14,15)
InChIKeyQMENZYAZHZRIIP-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.17
Rot. Bonds5

About 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid

5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid (PubChem CID 63317717) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
PubChem CID63317717
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(CNCc2ccc(C(=O)O)o2)o1
InChIInChI=1S/C12H13NO4/c1-8-2-3-9(16-8)6-13-7-10-4-5-11(17-10)12(14)15/h2-5,13H,6-7H2,1H3,(H,14,15)
InChIKeyQMENZYAZHZRIIP-UHFFFAOYSA-N
XLogP2.17
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 63316587
5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317797
5-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylic acid
CID 114698811
5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid
CID 115359103
6-[[(5-methylfuran-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904658
[(5-methylfuran-2-yl)methylamino]methanol
CID 115229060
5-[(2-methoxypropylamino)methyl]furan-2-carboxylic acid
CID 102696456
5-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 55203550
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid
CID 106143516
5-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317709
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 63316686

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid (CID 63317717) is 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid is Cc1ccc(CNCc2ccc(C(=O)O)o2)o1.
What is the InChIKey of 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid?
The InChIKey is QMENZYAZHZRIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-2-3-9(16-8)6-13-7-10-4-5-11(17-10)12(14)15/h2-5,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid?
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).