1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine

C17H21BrN2O — CID 792601

IUPAC1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine
SMILESCc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1C
InChIInChI=1S/C17H21BrN2O/c1-13-4-3-5-16(14(13)2)20-10-8-19(9-11-20)12-15-6-7-17(18)21-15/h3-7H,8-12H2,1-2H3
InChIKeyCHYIFIPQVQXJOU-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.98
Rot. Bonds3

About 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine

1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine (PubChem CID 792601) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine
PubChem CID792601
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine
SMILESCc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1C
InChIInChI=1S/C17H21BrN2O/c1-13-4-3-5-16(14(13)2)20-10-8-19(9-11-20)12-15-6-7-17(18)21-15/h3-7H,8-12H2,1-2H3
InChIKeyCHYIFIPQVQXJOU-UHFFFAOYSA-N
XLogP3.98
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine (CID 792601) is 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine is Cc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1C.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine?
The InChIKey is CHYIFIPQVQXJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-13-4-3-5-16(14(13)2)20-10-8-19(9-11-20)12-15-6-7-17(18)21-15/h3-7H,8-12H2,1-2H3.
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine?
1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine has a molecular weight of 349.27 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine is sourced from PubChem (CID 792601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).