1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine

C13H19BrN2O2 — CID 43090477

IUPAC1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCNCC2)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
InChIKeyOHXVYXBOJDDYJS-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.87
Rot. Bonds4

About 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine

1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine (PubChem CID 43090477) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine
PubChem CID43090477
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCNCC2)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
InChIKeyOHXVYXBOJDDYJS-UHFFFAOYSA-N
XLogP1.87
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine (CID 43090477) is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine is COc1cc(CN2CCNCC2)c(OC)cc1Br.
What is the InChIKey of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine?
The InChIKey is OHXVYXBOJDDYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3.
What are the key properties of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine?
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine has a molecular weight of 315.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 43090477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).