4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine

C13H18BrClN2 — CID 107083518

IUPAC4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
SMILESCC1CN(c2cc(Cl)ccc2CBr)CCN1C
InChIInChI=1S/C13H18BrClN2/c1-10-9-17(6-5-16(10)2)13-7-12(15)4-3-11(13)8-14/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeySIOKJSNSEPIFAH-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.38
Rot. Bonds2

About 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine

4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine (PubChem CID 107083518) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
PubChem CID107083518
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
SMILESCC1CN(c2cc(Cl)ccc2CBr)CCN1C
InChIInChI=1S/C13H18BrClN2/c1-10-9-17(6-5-16(10)2)13-7-12(15)4-3-11(13)8-14/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeySIOKJSNSEPIFAH-UHFFFAOYSA-N
XLogP3.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine 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-[2-(bromomethyl)-5-chlorophenyl]-3,4-dimethylpiperidine
CID 107085230
N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114851246
1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine
CID 107085598
5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
CID 63620950
N-[[5-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114851241
4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine
CID 107083869
1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
CID 107084125
2-[4-[2-(bromomethyl)-5-chlorophenyl]piperazin-1-yl]-1,3-thiazole
CID 107079219
2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 114862082
1-[4-chloro-2-(3,4-dimethylpiperidin-1-yl)phenyl]-N-methylmethanamine
CID 114853729
4-(2-chloro-6-methyl-3-pyridinyl)-1,2-dimethylpiperazine
CID 177274249
1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63609764

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine?
The IUPAC name of 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine (CID 107083518) is 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine.
What is the SMILES notation for 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine?
The canonical SMILES for 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine is CC1CN(c2cc(Cl)ccc2CBr)CCN1C.
What is the InChIKey of 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine?
The InChIKey is SIOKJSNSEPIFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-10-9-17(6-5-16(10)2)13-7-12(15)4-3-11(13)8-14/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine?
4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine has a molecular weight of 317.66 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine is sourced from PubChem (CID 107083518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).