1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine

C17H26BrClN2O — CID 2961137

IUPAC1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
SMILESCCN1CCN(CCCCOc2c(Cl)cc(C)cc2Br)CC1
InChIInChI=1S/C17H26BrClN2O/c1-3-20-7-9-21(10-8-20)6-4-5-11-22-17-15(18)12-14(2)13-16(17)19/h12-13H,3-11H2,1-2H3
InChIKeyTURZDMNUWWBAEU-UHFFFAOYSA-N
MW389.77 g/mol
LogP4.21
Rot. Bonds7

About 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine

1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine (PubChem CID 2961137) has the molecular formula C17H26BrClN2O and a molecular weight of 389.77 g/mol. Its IUPAC name is 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
PubChem CID2961137
Molecular FormulaC17H26BrClN2O
Molecular Weight389.77 g/mol
Exact Mass388.09
IUPAC Name1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
SMILESCCN1CCN(CCCCOc2c(Cl)cc(C)cc2Br)CC1
InChIInChI=1S/C17H26BrClN2O/c1-3-20-7-9-21(10-8-20)6-4-5-11-22-17-15(18)12-14(2)13-16(17)19/h12-13H,3-11H2,1-2H3
InChIKeyTURZDMNUWWBAEU-UHFFFAOYSA-N
XLogP4.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]morpholine
CID 2299958
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
CID 2944706
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 7412942
4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
CID 2924016
1-[3-(2-chloro-4,6-dimethylphenoxy)propyl]piperidine
CID 2263039
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
1-ethyl-4-[4-(2,3,5-trimethylphenoxy)butyl]piperazine
CID 2216167
1-[3-(3-chloro-5-methyl-2-propoxyphenyl)propyl]-4-methylpiperazine
CID 170863787
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2299297
4-(2-chloro-4,6-dimethylphenoxy)butyl-diethylazanium
CID 2262334
4-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]morpholine
CID 869403

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine?
The IUPAC name of 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine (CID 2961137) is 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine?
The canonical SMILES for 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine is CCN1CCN(CCCCOc2c(Cl)cc(C)cc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine?
The InChIKey is TURZDMNUWWBAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClN2O/c1-3-20-7-9-21(10-8-20)6-4-5-11-22-17-15(18)12-14(2)13-16(17)19/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine?
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine has a molecular weight of 389.77 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine is sourced from PubChem (CID 2961137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).