2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid

C15H15NO3 — CID 106222662

IUPAC2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESC#CCCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H15NO3/c1-2-3-6-9-16-10-13-14(15(17)18)11-7-4-5-8-12(11)19-13/h1,4-5,7-8,16H,3,6,9-10H2,(H,17,18)
InChIKeyVHSYCZNTZUWREA-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.63
Rot. Bonds6

About 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid

2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 106222662) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID106222662
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESC#CCCCNCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H15NO3/c1-2-3-6-9-16-10-13-14(15(17)18)11-7-4-5-8-12(11)19-13/h1,4-5,7-8,16H,3,6,9-10H2,(H,17,18)
InChIKeyVHSYCZNTZUWREA-UHFFFAOYSA-N
XLogP2.63
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[[3-(2-hydroxyethoxy)propylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106305518
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106238438
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666

Frequently Asked Questions

What is the IUPAC name of 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 106222662) is 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid is C#CCCCNCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is VHSYCZNTZUWREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-2-3-6-9-16-10-13-14(15(17)18)11-7-4-5-8-12(11)19-13/h1,4-5,7-8,16H,3,6,9-10H2,(H,17,18).
What are the key properties of 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 106222662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).