2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid

C17H23NO3 — CID 62275310

IUPAC2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(N(C)Cc1oc2ccccc2c1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H23NO3/c1-11(17(2,3)4)18(5)10-14-15(16(19)20)12-8-6-7-9-13(12)21-14/h6-9,11H,10H2,1-5H3,(H,19,20)
InChIKeyZUHRIPWBAFPVIQ-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.00
Rot. Bonds4

About 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid

2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 62275310) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID62275310
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC(N(C)Cc1oc2ccccc2c1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H23NO3/c1-11(17(2,3)4)18(5)10-14-15(16(19)20)12-8-6-7-9-13(12)21-14/h6-9,11H,10H2,1-5H3,(H,19,20)
InChIKeyZUHRIPWBAFPVIQ-UHFFFAOYSA-N
XLogP4.00
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[[2-methoxyethyl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62273605
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62273960
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 130715179
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-(2-propan-2-yloxyethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 62273945
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103264532

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 62275310) is 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid is CC(N(C)Cc1oc2ccccc2c1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is ZUHRIPWBAFPVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(17(2,3)4)18(5)10-14-15(16(19)20)12-8-6-7-9-13(12)21-14/h6-9,11H,10H2,1-5H3,(H,19,20).
What are the key properties of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 62275310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).