1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine

C14H20BrClN2O — CID 803827

IUPAC1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine
SMILESCc1cc(Cl)c(OCCN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C14H20BrClN2O/c1-11-9-12(15)14(13(16)10-11)19-8-7-18-5-3-17(2)4-6-18/h9-10H,3-8H2,1-2H3
InChIKeyNWFOKFXGCWCNEF-UHFFFAOYSA-N
MW347.68 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine

1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine (PubChem CID 803827) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine
PubChem CID803827
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine
SMILESCc1cc(Cl)c(OCCN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C14H20BrClN2O/c1-11-9-12(15)14(13(16)10-11)19-8-7-18-5-3-17(2)4-6-18/h9-10H,3-8H2,1-2H3
InChIKeyNWFOKFXGCWCNEF-UHFFFAOYSA-N
XLogP3.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine (CID 803827) is 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine is Cc1cc(Cl)c(OCCN2CCN(C)CC2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine?
The InChIKey is NWFOKFXGCWCNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O/c1-11-9-12(15)14(13(16)10-11)19-8-7-18-5-3-17(2)4-6-18/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine?
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine has a molecular weight of 347.68 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine is sourced from PubChem (CID 803827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).