1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine

C16H21BrN2O — CID 63862776

IUPAC1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine
SMILESCC1CN(C(C)c2cc3cc(Br)ccc3o2)CC(C)N1
InChIInChI=1S/C16H21BrN2O/c1-10-8-19(9-11(2)18-10)12(3)16-7-13-6-14(17)4-5-15(13)20-16/h4-7,10-12,18H,8-9H2,1-3H3
InChIKeyMSCFFFCOVOWPHY-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.94
Rot. Bonds2

About 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine

1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine (PubChem CID 63862776) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine
PubChem CID63862776
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine
SMILESCC1CN(C(C)c2cc3cc(Br)ccc3o2)CC(C)N1
InChIInChI=1S/C16H21BrN2O/c1-10-8-19(9-11(2)18-10)12(3)16-7-13-6-14(17)4-5-15(13)20-16/h4-7,10-12,18H,8-9H2,1-3H3
InChIKeyMSCFFFCOVOWPHY-UHFFFAOYSA-N
XLogP3.94
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine 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 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine?
The IUPAC name of 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine (CID 63862776) is 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine.
What is the SMILES notation for 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine?
The canonical SMILES for 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine is CC1CN(C(C)c2cc3cc(Br)ccc3o2)CC(C)N1.
What is the InChIKey of 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine?
The InChIKey is MSCFFFCOVOWPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-10-8-19(9-11(2)18-10)12(3)16-7-13-6-14(17)4-5-15(13)20-16/h4-7,10-12,18H,8-9H2,1-3H3.
What are the key properties of 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine?
1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine has a molecular weight of 337.26 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 63862776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).