1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine

C13H19BrN2 — CID 84812650

IUPAC1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine
SMILESCc1ccc(C)c(CN2CCNCC2)c1Br
InChIInChI=1S/C13H19BrN2/c1-10-3-4-11(2)13(14)12(10)9-16-7-5-15-6-8-16/h3-4,15H,5-9H2,1-2H3
InChIKeyIIEDXNDDHDXPNW-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.47
Rot. Bonds2

About 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine

1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine (PubChem CID 84812650) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine
PubChem CID84812650
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine
SMILESCc1ccc(C)c(CN2CCNCC2)c1Br
InChIInChI=1S/C13H19BrN2/c1-10-3-4-11(2)13(14)12(10)9-16-7-5-15-6-8-16/h3-4,15H,5-9H2,1-2H3
InChIKeyIIEDXNDDHDXPNW-UHFFFAOYSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine
CID 117482052
1-[(2-bromo-3-methylphenyl)methyl]piperazine
CID 83742586
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713
3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline
CID 82511287
1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl]piperazine
CID 82656870
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993
1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine
CID 84814024
1-[(2-bromo-3-chloro-6-fluorophenyl)methyl]piperazine
CID 117492571
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117390249
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 142195714

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine?
The IUPAC name of 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine (CID 84812650) is 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine is Cc1ccc(C)c(CN2CCNCC2)c1Br.
What is the InChIKey of 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine?
The InChIKey is IIEDXNDDHDXPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10-3-4-11(2)13(14)12(10)9-16-7-5-15-6-8-16/h3-4,15H,5-9H2,1-2H3.
What are the key properties of 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine?
1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine has a molecular weight of 283.21 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine is sourced from PubChem (CID 84812650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).