1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine

C12H17Br2N3 — CID 104811250

IUPAC1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine
SMILESBrCCN1CCN(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C12H17Br2N3/c13-1-2-16-3-5-17(6-4-16)10-11-7-12(14)9-15-8-11/h7-9H,1-6,10H2
InChIKeyNORCQUTVNROXSS-UHFFFAOYSA-N
MW363.10 g/mol
LogP2.36
Rot. Bonds4

About 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine

1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine (PubChem CID 104811250) has the molecular formula C12H17Br2N3 and a molecular weight of 363.10 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine
PubChem CID104811250
Molecular FormulaC12H17Br2N3
Molecular Weight363.10 g/mol
Exact Mass360.98
IUPAC Name1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine
SMILESBrCCN1CCN(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C12H17Br2N3/c13-1-2-16-3-5-17(6-4-16)10-11-7-12(14)9-15-8-11/h7-9H,1-6,10H2
InChIKeyNORCQUTVNROXSS-UHFFFAOYSA-N
XLogP2.36
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.10
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
1-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 115609180
3-bromo-5-[(4-tert-butylpiperidin-1-yl)methyl]pyridine
CID 115630376
1-[(5-bromo-3-pyridinyl)methyl]-4-(3-fluoro-2-pyridinyl)piperazine
CID 165433120
N-[[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 104798204
3-bromo-5-[[3-(fluoromethyl)azetidin-1-yl]methyl]pyridine
CID 171993882
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
ethane;1-methyl-4-[(5-methyl-3-pyridinyl)methyl]piperazine
CID 143962339
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 115741359
3-bromo-5-[(3-methoxyazetidin-1-yl)methyl]pyridine
CID 130159726
4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine
CID 115683590
2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 115617285

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine (CID 104811250) is 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine is BrCCN1CCN(Cc2cncc(Br)c2)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine?
The InChIKey is NORCQUTVNROXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2N3/c13-1-2-16-3-5-17(6-4-16)10-11-7-12(14)9-15-8-11/h7-9H,1-6,10H2.
What are the key properties of 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine?
1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine has a molecular weight of 363.10 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine is sourced from PubChem (CID 104811250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).