5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid

C9H13NO3 — CID 103230364

IUPAC5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
SMILESCCNCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C9H13NO3/c1-3-10-5-7-4-6(2)8(13-7)9(11)12/h4,10H,3,5H2,1-2H3,(H,11,12)
InChIKeyYZSMTZJGTGFNCI-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.40
Rot. Bonds4

About 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid

5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid (PubChem CID 103230364) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
PubChem CID103230364
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
SMILESCCNCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C9H13NO3/c1-3-10-5-7-4-6(2)8(13-7)9(11)12/h4,10H,3,5H2,1-2H3,(H,11,12)
InChIKeyYZSMTZJGTGFNCI-UHFFFAOYSA-N
XLogP1.40
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 106149092
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
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042
5-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133409
3-methyl-5-[[(2-methylcyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 103243474

Frequently Asked Questions

What is the IUPAC name of 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid (CID 103230364) is 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid is CCNCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid?
The InChIKey is YZSMTZJGTGFNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-10-5-7-4-6(2)8(13-7)9(11)12/h4,10H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid?
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103230364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).