1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine

C13H21BrN2S — CID 64839682

IUPAC1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine
SMILESCCC1CNC(C)(C)CN1Cc1cc(Br)cs1
InChIInChI=1S/C13H21BrN2S/c1-4-11-6-15-13(2,3)9-16(11)7-12-5-10(14)8-17-12/h5,8,11,15H,4,6-7,9H2,1-3H3
InChIKeyBBYQFXCBTZQHKK-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.47
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine

1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine (PubChem CID 64839682) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine
PubChem CID64839682
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine
SMILESCCC1CNC(C)(C)CN1Cc1cc(Br)cs1
InChIInChI=1S/C13H21BrN2S/c1-4-11-6-15-13(2,3)9-16(11)7-12-5-10(14)8-17-12/h5,8,11,15H,4,6-7,9H2,1-3H3
InChIKeyBBYQFXCBTZQHKK-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-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-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine (CID 64839682) is 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine is CCC1CNC(C)(C)CN1Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine?
The InChIKey is BBYQFXCBTZQHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-4-11-6-15-13(2,3)9-16(11)7-12-5-10(14)8-17-12/h5,8,11,15H,4,6-7,9H2,1-3H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine?
1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine has a molecular weight of 317.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine is sourced from PubChem (CID 64839682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).