2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride

C17H17BrClNO2 — CID 138400391

IUPAC2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride
SMILESCN(C)Cc1c(O)ccc2c(-c3ccccc3)c(Br)oc12.Cl
InChIInChI=1S/C17H16BrNO2.ClH/c1-19(2)10-13-14(20)9-8-12-15(17(18)21-16(12)13)11-6-4-3-5-7-11;/h3-9,20H,10H2,1-2H3;1H
InChIKeyWXCYZXJYNDKBIR-UHFFFAOYSA-N
MW382.69 g/mol
LogP5.05
Rot. Bonds3

About 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride

2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride (PubChem CID 138400391) has the molecular formula C17H17BrClNO2 and a molecular weight of 382.69 g/mol. Its IUPAC name is 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride.

Molecular Properties

Compound Name2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride
PubChem CID138400391
Molecular FormulaC17H17BrClNO2
Molecular Weight382.69 g/mol
Exact Mass381.01
IUPAC Name2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride
SMILESCN(C)Cc1c(O)ccc2c(-c3ccccc3)c(Br)oc12.Cl
InChIInChI=1S/C17H16BrNO2.ClH/c1-19(2)10-13-14(20)9-8-12-15(17(18)21-16(12)13)11-6-4-3-5-7-11;/h3-9,20H,10H2,1-2H3;1H
InChIKeyWXCYZXJYNDKBIR-UHFFFAOYSA-N
XLogP5.05
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride?
The IUPAC name of 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride (CID 138400391) is 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride.
What is the SMILES notation for 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride?
The canonical SMILES for 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride is CN(C)Cc1c(O)ccc2c(-c3ccccc3)c(Br)oc12.Cl.
What is the InChIKey of 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride?
The InChIKey is WXCYZXJYNDKBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2.ClH/c1-19(2)10-13-14(20)9-8-12-15(17(18)21-16(12)13)11-6-4-3-5-7-11;/h3-9,20H,10H2,1-2H3;1H.
What are the key properties of 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride?
2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride has a molecular weight of 382.69 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride is sourced from PubChem (CID 138400391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).