1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine

C14H17BrN2O — CID 117172246

IUPAC1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cc3c(Br)cccc3o2)CC1
InChIInChI=1S/C14H17BrN2O/c1-16-5-7-17(8-6-16)10-11-9-12-13(15)3-2-4-14(12)18-11/h2-4,9H,5-8,10H2,1H3
InChIKeyYSDLJSGHBGXNPV-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.94
Rot. Bonds2

About 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine

1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine (PubChem CID 117172246) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine
PubChem CID117172246
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cc3c(Br)cccc3o2)CC1
InChIInChI=1S/C14H17BrN2O/c1-16-5-7-17(8-6-16)10-11-9-12-13(15)3-2-4-14(12)18-11/h2-4,9H,5-8,10H2,1H3
InChIKeyYSDLJSGHBGXNPV-UHFFFAOYSA-N
XLogP2.94
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine (CID 117172246) is 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine is CN1CCN(Cc2cc3c(Br)cccc3o2)CC1.
What is the InChIKey of 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine?
The InChIKey is YSDLJSGHBGXNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-16-5-7-17(8-6-16)10-11-9-12-13(15)3-2-4-14(12)18-11/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine?
1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine has a molecular weight of 309.21 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-benzofuran-2-yl)methyl]-4-methylpiperazine is sourced from PubChem (CID 117172246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).