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

C17H21NO3 — CID 103244865

IUPAC2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1(NCc2oc3ccccc3c2C(=O)O)CCCCC1
InChIInChI=1S/C17H21NO3/c1-17(9-5-2-6-10-17)18-11-14-15(16(19)20)12-7-3-4-8-13(12)21-14/h3-4,7-8,18H,2,5-6,9-11H2,1H3,(H,19,20)
InChIKeyKBKBAVGBTJHKOQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.94
Rot. Bonds4

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

2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103244865) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103244865
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1(NCc2oc3ccccc3c2C(=O)O)CCCCC1
InChIInChI=1S/C17H21NO3/c1-17(9-5-2-6-10-17)18-11-14-15(16(19)20)12-7-3-4-8-13(12)21-14/h3-4,7-8,18H,2,5-6,9-11H2,1H3,(H,19,20)
InChIKeyKBKBAVGBTJHKOQ-UHFFFAOYSA-N
XLogP3.94
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 103244865) is 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid is CC1(NCc2oc3ccccc3c2C(=O)O)CCCCC1.
What is the InChIKey of 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is KBKBAVGBTJHKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(9-5-2-6-10-17)18-11-14-15(16(19)20)12-7-3-4-8-13(12)21-14/h3-4,7-8,18H,2,5-6,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103244865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).