3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid

C15H15NO3 — CID 106231848

IUPAC3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESC#CC(CC)NCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H15NO3/c1-3-10(4-2)16-9-12-11-7-5-6-8-13(11)19-14(12)15(17)18/h1,5-8,10,16H,4,9H2,2H3,(H,17,18)
InChIKeyKAHDFQLYGRQAHA-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.63
Rot. Bonds5

About 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid

3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 106231848) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID106231848
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESC#CC(CC)NCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H15NO3/c1-3-10(4-2)16-9-12-11-7-5-6-8-13(11)19-14(12)15(17)18/h1,5-8,10,16H,4,9H2,2H3,(H,17,18)
InChIKeyKAHDFQLYGRQAHA-UHFFFAOYSA-N
XLogP2.63
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(1-thiophen-3-ylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103249708
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103264746
3-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429965
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227

Frequently Asked Questions

What is the IUPAC name of 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 106231848) is 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid is C#CC(CC)NCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is KAHDFQLYGRQAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-3-10(4-2)16-9-12-11-7-5-6-8-13(11)19-14(12)15(17)18/h1,5-8,10,16H,4,9H2,2H3,(H,17,18).
What are the key properties of 3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 257.29 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-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106231848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).