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

C16H24BrClN2O2 — CID 2296475

IUPAC1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
SMILESCc1cc(Cl)c(OCCOCCN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C16H24BrClN2O2/c1-13-11-14(17)16(15(18)12-13)22-10-9-21-8-7-20-5-3-19(2)4-6-20/h11-12H,3-10H2,1-2H3
InChIKeyIAMHQVZJPJVSBA-UHFFFAOYSA-N
MW391.74 g/mol
LogP3.05
Rot. Bonds7

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

1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine (PubChem CID 2296475) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
PubChem CID2296475
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Name1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
SMILESCc1cc(Cl)c(OCCOCCN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C16H24BrClN2O2/c1-13-11-14(17)16(15(18)12-13)22-10-9-21-8-7-20-5-3-19(2)4-6-20/h11-12H,3-10H2,1-2H3
InChIKeyIAMHQVZJPJVSBA-UHFFFAOYSA-N
XLogP3.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.05
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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Related Compounds

1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}piperidine
CID 2298294
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)-1-butanamine
CID 2299629
4-[4-(2-Bromo-6-chloro-4-methylphenoxy)butyl]morpholine
CID 2299958
1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}-4-methylpiperazine oxalate
CID 2922233
1-[3-(2-Bromo-6-chloro-4-methylphenoxy)propyl]piperidine oxalate
CID 2922560
1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}-4-methylpiperidine oxalate
CID 2924000
1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}-3-methylpiperidine oxalate
CID 2935582
Cambridge id 7017212
CID 803753
1-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethyl]-4-methylpiperazine oxalate
CID 803827
4-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethyl]morpholine oxalate
CID 803895
Cambridge id 6152931
CID 2270385
Cambridge id 7004738
CID 2297124

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine (CID 2296475) is 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine is Cc1cc(Cl)c(OCCOCCN2CCN(C)CC2)c(Br)c1.
What is the InChIKey of 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The InChIKey is IAMHQVZJPJVSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2/c1-13-11-14(17)16(15(18)12-13)22-10-9-21-8-7-20-5-3-19(2)4-6-20/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine has a molecular weight of 391.74 g/mol, XLogP of 3.05, 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-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 2296475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).