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

C16H19NO3 — CID 103266888

IUPAC2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1CCC(NCc2oc3ccccc3c2C(=O)O)C1
InChIInChI=1S/C16H19NO3/c1-10-6-7-11(8-10)17-9-14-15(16(18)19)12-4-2-3-5-13(12)20-14/h2-5,10-11,17H,6-9H2,1H3,(H,18,19)
InChIKeyQCOXTYDAPZEPFD-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.41
Rot. Bonds4

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

2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103266888) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103266888
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1CCC(NCc2oc3ccccc3c2C(=O)O)C1
InChIInChI=1S/C16H19NO3/c1-10-6-7-11(8-10)17-9-14-15(16(18)19)12-4-2-3-5-13(12)20-14/h2-5,10-11,17H,6-9H2,1H3,(H,18,19)
InChIKeyQCOXTYDAPZEPFD-UHFFFAOYSA-N
XLogP3.41
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 103266888) is 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid is CC1CCC(NCc2oc3ccccc3c2C(=O)O)C1.
What is the InChIKey of 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is QCOXTYDAPZEPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-6-7-11(8-10)17-9-14-15(16(18)19)12-4-2-3-5-13(12)20-14/h2-5,10-11,17H,6-9H2,1H3,(H,18,19).
What are the key properties of 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103266888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).