4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid

C11H17NO4 — CID 103230112

IUPAC4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCCOCCNCc1cc(C(=O)O)oc1C
InChIInChI=1S/C11H17NO4/c1-3-15-5-4-12-7-9-6-10(11(13)14)16-8(9)2/h6,12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyNUDJDEHBGZWQHC-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.41
Rot. Bonds7

About 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid

4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103230112) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103230112
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCCOCCNCc1cc(C(=O)O)oc1C
InChIInChI=1S/C11H17NO4/c1-3-15-5-4-12-7-9-6-10(11(13)14)16-8(9)2/h6,12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyNUDJDEHBGZWQHC-UHFFFAOYSA-N
XLogP1.41
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103263294
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 114139246
5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid
CID 106429866
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240004
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
CID 106699446

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid (CID 103230112) is 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid is CCOCCNCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is NUDJDEHBGZWQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-15-5-4-12-7-9-6-10(11(13)14)16-8(9)2/h6,12H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103230112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).