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

C15H19NO4 — CID 103264532

IUPAC2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCOCC(C)(C)NCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2,9-19-3)16-8-12-13(14(17)18)10-6-4-5-7-11(10)20-12/h4-7,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyJKJVSNYKXFISKW-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.65
Rot. Bonds6

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

2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103264532) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103264532
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCOCC(C)(C)NCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2,9-19-3)16-8-12-13(14(17)18)10-6-4-5-7-11(10)20-12/h4-7,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyJKJVSNYKXFISKW-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

2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
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-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103234011
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[[2-methoxyethyl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62273605
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-1-benzofuran-3-carboxylic acid
CID 106215284
2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244121
2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244865

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 103264532) is 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid is COCC(C)(C)NCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is JKJVSNYKXFISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,9-19-3)16-8-12-13(14(17)18)10-6-4-5-7-11(10)20-12/h4-7,16H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-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 2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103264532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).