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

C13H22N2O3 — CID 103234085

IUPAC5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCCN(CC)CCNCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H22N2O3/c1-4-15(5-2)7-6-14-9-11-8-10(3)12(18-11)13(16)17/h8,14H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyTWLJGIIBNDCCAN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.72
Rot. Bonds8

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

5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103234085) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103234085
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCCN(CC)CCNCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H22N2O3/c1-4-15(5-2)7-6-14-9-11-8-10(3)12(18-11)13(16)17/h8,14H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyTWLJGIIBNDCCAN-UHFFFAOYSA-N
XLogP1.72
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.72
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

5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
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-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042
5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 43621043
3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
CID 103263372
3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 114184161
5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103232742

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid (CID 103234085) is 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid is CCN(CC)CCNCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is TWLJGIIBNDCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-15(5-2)7-6-14-9-11-8-10(3)12(18-11)13(16)17/h8,14H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103234085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).