2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid

C17H23NO3 — CID 103262302

IUPAC2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(CNCc1oc2ccccc2c1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H23NO3/c1-11(17(2,3)4)9-18-10-14-15(16(19)20)12-7-5-6-8-13(12)21-14/h5-8,11,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyWNTTVIDBGGWPKY-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.90
Rot. Bonds5

About 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid

2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103262302) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103262302
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(CNCc1oc2ccccc2c1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H23NO3/c1-11(17(2,3)4)9-18-10-14-15(16(19)20)12-7-5-6-8-13(12)21-14/h5-8,11,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyWNTTVIDBGGWPKY-UHFFFAOYSA-N
XLogP3.90
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62275310
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103262302) is 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid is CC(CNCc1oc2ccccc2c1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is WNTTVIDBGGWPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(17(2,3)4)9-18-10-14-15(16(19)20)12-7-5-6-8-13(12)21-14/h5-8,11,18H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103262302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).