2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid

C17H21NO3 — CID 103234011

IUPAC2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1CCC(NCc2oc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C17H21NO3/c1-11-6-8-12(9-7-11)18-10-15-16(17(19)20)13-4-2-3-5-14(13)21-15/h2-5,11-12,18H,6-10H2,1H3,(H,19,20)
InChIKeyJMZKZLCTIGRHGK-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.80
Rot. Bonds4

About 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid

2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103234011) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103234011
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1CCC(NCc2oc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C17H21NO3/c1-11-6-8-12(9-7-11)18-10-15-16(17(19)20)13-4-2-3-5-14(13)21-15/h2-5,11-12,18H,6-10H2,1H3,(H,19,20)
InChIKeyJMZKZLCTIGRHGK-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 103234011) is 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid is CC1CCC(NCc2oc3ccccc3c2C(=O)O)CC1.
What is the InChIKey of 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is JMZKZLCTIGRHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-6-8-12(9-7-11)18-10-15-16(17(19)20)13-4-2-3-5-14(13)21-15/h2-5,11-12,18H,6-10H2,1H3,(H,19,20).
What are the key properties of 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103234011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).