3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid

C12H19NO3 — CID 43273897

IUPAC3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCCN(Cc1ccoc1C(=O)O)CC(C)C
InChIInChI=1S/C12H19NO3/c1-4-13(7-9(2)3)8-10-5-6-16-11(10)12(14)15/h5-6,9H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyAGJUAAPVWKPEEO-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.46
Rot. Bonds6

About 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid

3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 43273897) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid
PubChem CID43273897
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCCN(Cc1ccoc1C(=O)O)CC(C)C
InChIInChI=1S/C12H19NO3/c1-4-13(7-9(2)3)8-10-5-6-16-11(10)12(14)15/h5-6,9H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyAGJUAAPVWKPEEO-UHFFFAOYSA-N
XLogP2.46
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid (CID 43273897) is 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid is CCN(Cc1ccoc1C(=O)O)CC(C)C.
What is the InChIKey of 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is AGJUAAPVWKPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-13(7-9(2)3)8-10-5-6-16-11(10)12(14)15/h5-6,9H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid?
3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43273897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).