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

C16H21NO3 — CID 43572303

IUPAC3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCCC(C)N(C)Cc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C16H21NO3/c1-4-7-11(2)17(3)10-13-12-8-5-6-9-14(12)20-15(13)16(18)19/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,18,19)
InChIKeyCUOLPYCGXWHIGE-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.75
Rot. Bonds6

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

3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 43572303) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID43572303
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCCC(C)N(C)Cc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C16H21NO3/c1-4-7-11(2)17(3)10-13-12-8-5-6-9-14(12)20-15(13)16(18)19/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,18,19)
InChIKeyCUOLPYCGXWHIGE-UHFFFAOYSA-N
XLogP3.75
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[butan-2-yl(methyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63574192
3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 81037059
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 61404819
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
2-[(2-chloro-1-benzofuran-3-yl)methyl-methylamino]propanoic acid
CID 122036703
3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43296850
3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 43621110
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106231848
3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120654
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 43572303) is 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is CCCC(C)N(C)Cc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is CUOLPYCGXWHIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-7-11(2)17(3)10-13-12-8-5-6-9-14(12)20-15(13)16(18)19/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,18,19).
What are the key properties of 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 43572303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).