2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid

C14H19NO3 — CID 19783289

IUPAC2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid
SMILESCC(C)Nc1ccc(C(=O)O)c2c1CC(C)(C)O2
InChIInChI=1S/C14H19NO3/c1-8(2)15-11-6-5-9(13(16)17)12-10(11)7-14(3,4)18-12/h5-6,8,15H,7H2,1-4H3,(H,16,17)
InChIKeyODRFLLODYQYCRN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.92
Rot. Bonds3

About 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid

2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid (PubChem CID 19783289) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid
PubChem CID19783289
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid
SMILESCC(C)Nc1ccc(C(=O)O)c2c1CC(C)(C)O2
InChIInChI=1S/C14H19NO3/c1-8(2)15-11-6-5-9(13(16)17)12-10(11)7-14(3,4)18-12/h5-6,8,15H,7H2,1-4H3,(H,16,17)
InChIKeyODRFLLODYQYCRN-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid (CID 19783289) is 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid is CC(C)Nc1ccc(C(=O)O)c2c1CC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid?
The InChIKey is ODRFLLODYQYCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8(2)15-11-6-5-9(13(16)17)12-10(11)7-14(3,4)18-12/h5-6,8,15H,7H2,1-4H3,(H,16,17).
What are the key properties of 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid?
2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 19783289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).