1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine

C16H25BrN2O — CID 2299895

IUPAC1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
SMILESCc1cc(Br)ccc1OCCCCN1CCN(C)CC1
InChIInChI=1S/C16H25BrN2O/c1-14-13-15(17)5-6-16(14)20-12-4-3-7-19-10-8-18(2)9-11-19/h5-6,13H,3-4,7-12H2,1-2H3
InChIKeyXLLDEHNXFSDGQM-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.16
Rot. Bonds6

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

1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine (PubChem CID 2299895) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
PubChem CID2299895
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
SMILESCc1cc(Br)ccc1OCCCCN1CCN(C)CC1
InChIInChI=1S/C16H25BrN2O/c1-14-13-15(17)5-6-16(14)20-12-4-3-7-19-10-8-18(2)9-11-19/h5-6,13H,3-4,7-12H2,1-2H3
InChIKeyXLLDEHNXFSDGQM-UHFFFAOYSA-N
XLogP3.16
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.16
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

1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2996696
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184296
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
1-methyl-4-[3-(3-methyl-4-propoxyphenyl)propyl]piperazine
CID 170863858
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2298053

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine (CID 2299895) is 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine is Cc1cc(Br)ccc1OCCCCN1CCN(C)CC1.
What is the InChIKey of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine?
The InChIKey is XLLDEHNXFSDGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-14-13-15(17)5-6-16(14)20-12-4-3-7-19-10-8-18(2)9-11-19/h5-6,13H,3-4,7-12H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine?
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine has a molecular weight of 341.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine is sourced from PubChem (CID 2299895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).