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

C16H25BrN2O2 — CID 2270385

IUPAC1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
SMILESCc1ccc(OCCOCCN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C16H25BrN2O2/c1-14-3-4-16(15(17)13-14)21-12-11-20-10-9-19-7-5-18(2)6-8-19/h3-4,13H,5-12H2,1-2H3
InChIKeyVAUXLXHZXZBNNL-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.40
Rot. Bonds7

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

1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine (PubChem CID 2270385) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
PubChem CID2270385
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
SMILESCc1ccc(OCCOCCN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C16H25BrN2O2/c1-14-3-4-16(15(17)13-14)21-12-11-20-10-9-19-7-5-18(2)6-8-19/h3-4,13H,5-12H2,1-2H3
InChIKeyVAUXLXHZXZBNNL-UHFFFAOYSA-N
XLogP2.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine (CID 2270385) is 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine is Cc1ccc(OCCOCCN2CCN(C)CC2)c(Br)c1.
What is the InChIKey of 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The InChIKey is VAUXLXHZXZBNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-14-3-4-16(15(17)13-14)21-12-11-20-10-9-19-7-5-18(2)6-8-19/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine has a molecular weight of 357.29 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 2270385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).