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

C14H21NO3 — CID 103240042

IUPAC5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNCCC2CCCC2)oc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-10-8-12(18-13(10)14(16)17)9-15-7-6-11-4-2-3-5-11/h8,11,15H,2-7,9H2,1H3,(H,16,17)
InChIKeyWRKAGIOQALDTMI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.96
Rot. Bonds6

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

5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103240042) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103240042
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNCCC2CCCC2)oc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-10-8-12(18-13(10)14(16)17)9-15-7-6-11-4-2-3-5-11/h8,11,15H,2-7,9H2,1H3,(H,16,17)
InChIKeyWRKAGIOQALDTMI-UHFFFAOYSA-N
XLogP2.96
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[[(2-methylcyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 103243474
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
5-[[[(1S)-1-cyclopentylethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103259950
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 114178848
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
5-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133409

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid (CID 103240042) is 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CNCCC2CCCC2)oc1C(=O)O.
What is the InChIKey of 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is WRKAGIOQALDTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-8-12(18-13(10)14(16)17)9-15-7-6-11-4-2-3-5-11/h8,11,15H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103240042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).