3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid

C13H15NO3 — CID 103235081

IUPAC3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
SMILESCCCNCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C13H15NO3/c1-2-7-14-8-10-9-5-3-4-6-11(9)17-12(10)13(15)16/h3-6,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyYCSTUDGPECYJHS-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.63
Rot. Bonds5

About 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid

3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 103235081) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
PubChem CID103235081
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
SMILESCCCNCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C13H15NO3/c1-2-7-14-8-10-9-5-3-4-6-11(9)17-12(10)13(15)16/h3-6,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyYCSTUDGPECYJHS-UHFFFAOYSA-N
XLogP2.63
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.63
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-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103264746
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429965
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106231848
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159

Frequently Asked Questions

What is the IUPAC name of 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid (CID 103235081) is 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid is CCCNCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is YCSTUDGPECYJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-7-14-8-10-9-5-3-4-6-11(9)17-12(10)13(15)16/h3-6,14H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid?
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103235081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).