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

C15H19NO4 — CID 103266028

IUPAC3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCOC(C)(C)CNCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H19NO4/c1-15(2,19-3)9-16-8-11-10-6-4-5-7-12(10)20-13(11)14(17)18/h4-7,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyYWRIHVJWHMHXIR-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.65
Rot. Bonds6

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

3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103266028) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103266028
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCOC(C)(C)CNCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H19NO4/c1-15(2,19-3)9-16-8-11-10-6-4-5-7-12(10)20-13(11)14(17)18/h4-7,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyYWRIHVJWHMHXIR-UHFFFAOYSA-N
XLogP2.65
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103264746
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
CID 142797447

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 103266028) is 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid is COC(C)(C)CNCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is YWRIHVJWHMHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,19-3)9-16-8-11-10-6-4-5-7-12(10)20-13(11)14(17)18/h4-7,16H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103266028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).