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

C13H17BrCl2N2 — CID 80674464

IUPAC1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
SMILESClc1ccc(CN2CCN(CCBr)CC2)cc1Cl
InChIInChI=1S/C13H17BrCl2N2/c14-3-4-17-5-7-18(8-6-17)10-11-1-2-12(15)13(16)9-11/h1-2,9H,3-8,10H2
InChIKeyDUVMETLLKQMILR-UHFFFAOYSA-N
MW352.10 g/mol
LogP3.51
Rot. Bonds4

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

1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine (PubChem CID 80674464) has the molecular formula C13H17BrCl2N2 and a molecular weight of 352.10 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
PubChem CID80674464
Molecular FormulaC13H17BrCl2N2
Molecular Weight352.10 g/mol
Exact Mass350.00
IUPAC Name1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
SMILESClc1ccc(CN2CCN(CCBr)CC2)cc1Cl
InChIInChI=1S/C13H17BrCl2N2/c14-3-4-17-5-7-18(8-6-17)10-11-1-2-12(15)13(16)9-11/h1-2,9H,3-8,10H2
InChIKeyDUVMETLLKQMILR-UHFFFAOYSA-N
XLogP3.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.10
LogP ≤ 53.51
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-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 80675337
1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 80667202
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
CID 80673903
3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 122029349
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 12641830
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
2-chloro-N-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]aniline
CID 82017724

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine (CID 80674464) is 1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine is Clc1ccc(CN2CCN(CCBr)CC2)cc1Cl.
What is the InChIKey of 1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine?
The InChIKey is DUVMETLLKQMILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2N2/c14-3-4-17-5-7-18(8-6-17)10-11-1-2-12(15)13(16)9-11/h1-2,9H,3-8,10H2.
What are the key properties of 1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine?
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine has a molecular weight of 352.10 g/mol, XLogP of 3.51, 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-[(3,4-dichlorophenyl)methyl]piperazine is sourced from PubChem (CID 80674464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).