1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine

C15H23BrN2O — CID 2296492

IUPAC1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
SMILESCc1cc(Br)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C15H23BrN2O/c1-13-12-14(16)4-5-15(13)19-11-3-6-18-9-7-17(2)8-10-18/h4-5,12H,3,6-11H2,1-2H3
InChIKeyNHBOHCXGKLDRMS-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.77
Rot. Bonds5

About 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine

1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine (PubChem CID 2296492) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
PubChem CID2296492
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
SMILESCc1cc(Br)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C15H23BrN2O/c1-13-12-14(16)4-5-15(13)19-11-3-6-18-9-7-17(2)8-10-18/h4-5,12H,3,6-11H2,1-2H3
InChIKeyNHBOHCXGKLDRMS-UHFFFAOYSA-N
XLogP2.77
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.77
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-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184296
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-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
1-methyl-4-[3-(3-methyl-4-propoxyphenyl)propyl]piperazine
CID 170863858
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2298053
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine (CID 2296492) is 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine is Cc1cc(Br)ccc1OCCCN1CCN(C)CC1.
What is the InChIKey of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine?
The InChIKey is NHBOHCXGKLDRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-13-12-14(16)4-5-15(13)19-11-3-6-18-9-7-17(2)8-10-18/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine?
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine has a molecular weight of 327.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine is sourced from PubChem (CID 2296492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).