1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine

C13H18BrClN2 — CID 80675337

IUPAC1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
SMILESClc1cccc(CN2CCN(CCBr)CC2)c1
InChIInChI=1S/C13H18BrClN2/c14-4-5-16-6-8-17(9-7-16)11-12-2-1-3-13(15)10-12/h1-3,10H,4-9,11H2
InChIKeyZODDCKYPKCFFRX-UHFFFAOYSA-N
MW317.66 g/mol
LogP2.85
Rot. Bonds4

About 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine

1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine (PubChem CID 80675337) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
PubChem CID80675337
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
SMILESClc1cccc(CN2CCN(CCBr)CC2)c1
InChIInChI=1S/C13H18BrClN2/c14-4-5-16-6-8-17(9-7-16)11-12-2-1-3-13(15)10-12/h1-3,10H,4-9,11H2
InChIKeyZODDCKYPKCFFRX-UHFFFAOYSA-N
XLogP2.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
CID 80673903
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 80667202
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915
1-[2-(benzenesulfonyl)ethyl]-4-[(3-chlorophenyl)methyl]piperazine
CID 39746579
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine (CID 80675337) is 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine is Clc1cccc(CN2CCN(CCBr)CC2)c1.
What is the InChIKey of 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine?
The InChIKey is ZODDCKYPKCFFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c14-4-5-16-6-8-17(9-7-16)11-12-2-1-3-13(15)10-12/h1-3,10H,4-9,11H2.
What are the key properties of 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine?
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine has a molecular weight of 317.66 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine is sourced from PubChem (CID 80675337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).