3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid

C16H19NO3 — CID 103264746

IUPAC3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCC1(NCc2c(C(=O)O)oc3ccccc23)CCC1
InChIInChI=1S/C16H19NO3/c1-2-16(8-5-9-16)17-10-12-11-6-3-4-7-13(11)20-14(12)15(18)19/h3-4,6-7,17H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyJFBXRNRWAJNNJV-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.55
Rot. Bonds5

About 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid

3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103264746) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103264746
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCC1(NCc2c(C(=O)O)oc3ccccc23)CCC1
InChIInChI=1S/C16H19NO3/c1-2-16(8-5-9-16)17-10-12-11-6-3-4-7-13(11)20-14(12)15(18)19/h3-4,6-7,17H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyJFBXRNRWAJNNJV-UHFFFAOYSA-N
XLogP3.55
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-ethylcyclobutan-1-amine
CID 113488701
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
[1-[(2-ethyl-1-benzofuran-3-yl)methylamino]cyclopentyl]methanol
CID 62523800
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 103264746) is 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid is CCC1(NCc2c(C(=O)O)oc3ccccc23)CCC1.
What is the InChIKey of 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is JFBXRNRWAJNNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-16(8-5-9-16)17-10-12-11-6-3-4-7-13(11)20-14(12)15(18)19/h3-4,6-7,17H,2,5,8-10H2,1H3,(H,18,19).
What are the key properties of 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103264746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).