5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid

C12H19NO4 — CID 103244324

IUPAC5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCOCCCCNCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C12H19NO4/c1-9-7-10(17-11(9)12(14)15)8-13-5-3-4-6-16-2/h7,13H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyZTOIWYLYPUJESF-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.80
Rot. Bonds8

About 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid

5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103244324) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103244324
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCOCCCCNCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C12H19NO4/c1-9-7-10(17-11(9)12(14)15)8-13-5-3-4-6-16-2/h7,13H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyZTOIWYLYPUJESF-UHFFFAOYSA-N
XLogP1.80
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(4-methoxybutylamino)methyl]-3-methylfuran-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-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103232742
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 106162230
3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
CID 103263372
5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 114184161

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid (CID 103244324) is 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid is COCCCCNCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is ZTOIWYLYPUJESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9-7-10(17-11(9)12(14)15)8-13-5-3-4-6-16-2/h7,13H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103244324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).