4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid

C16H14BrNO3 — CID 114907271

IUPAC4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCC1Cc2ccccc2O1
InChIInChI=1S/C16H14BrNO3/c17-11-5-6-13(16(19)20)14(8-11)18-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12,18H,7,9H2,(H,19,20)
InChIKeyBJKCEKHSOOIOGQ-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.56
Rot. Bonds4

About 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid

4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid (PubChem CID 114907271) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
PubChem CID114907271
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCC1Cc2ccccc2O1
InChIInChI=1S/C16H14BrNO3/c17-11-5-6-13(16(19)20)14(8-11)18-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12,18H,7,9H2,(H,19,20)
InChIKeyBJKCEKHSOOIOGQ-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylaniline
CID 66348972
5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
CID 66364945
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-methylpyridine-3-carboxylic acid
CID 62710131
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid
CID 79517954
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)furan-2-carboxylic acid
CID 62233383
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 62233384
4-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,6-dimethylaniline
CID 66348583
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
3,5-dibromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 107980334
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pyridine-2-carboxylic acid
CID 62233203
4-bromo-2,6-dichloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66348775
4-amino-3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzamide
CID 63356612

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid (CID 114907271) is 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(Br)cc1NCC1Cc2ccccc2O1.
What is the InChIKey of 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid?
The InChIKey is BJKCEKHSOOIOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-11-5-6-13(16(19)20)14(8-11)18-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12,18H,7,9H2,(H,19,20).
What are the key properties of 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid?
4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid has a molecular weight of 348.20 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 114907271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).