(5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride

C21H19BrClNO4 — CID 3076959

About (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride

(5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride (PubChem CID 3076959) has the molecular formula C21H19BrClNO4 and a molecular weight of 464.74 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride
• PubChem CID: 3076959
• Molecular Formula: C21H19BrClNO4
• Molecular Weight: 464.74 g/mol
• Exact Mass: 463.02
• IUPAC Name: (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride
• SMILES: Cc1oc2ccc(O)c(CN(C)C)c2c1C(=O)c1cc2cc(Br)ccc2o1.Cl
• InChI: InChI=1S/C21H18BrNO4.ClH/c1-11-19(20-14(10-23(2)3)15(24)5-7-17(20)26-11)21(25)18-9-12-8-13(22)4-6-16(12)27-18;/h4-9,24H,10H2,1-3H3;1H
• InChIKey: JSGQZCVRXBNZDD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride?

The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride (CID 3076959) is (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride.

What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride?

The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride is Cc1oc2ccc(O)c(CN(C)C)c2c1C(=O)c1cc2cc(Br)ccc2o1.Cl.

What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride?

The InChIKey is JSGQZCVRXBNZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4.ClH/c1-11-19(20-14(10-23(2)3)15(24)5-7-17(20)26-11)21(25)18-9-12-8-13(22)4-6-16(12)27-18;/h4-9,24H,10H2,1-3H3;1H.

What are the key properties of (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride?

(5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride has a molecular weight of 464.74 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride is sourced from PubChem (CID 3076959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).