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

C15H25BrN2O+2 — CID 2296491

IUPAC1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium
SMILESCc1cc(Br)ccc1OCCC[NH+]1CC[NH+](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/p+2
InChIKeyNHBOHCXGKLDRMS-UHFFFAOYSA-P
MW329.28 g/mol
LogP-0.06
Rot. Bonds5

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

1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium (PubChem CID 2296491) has the molecular formula C15H25BrN2O+2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium
PubChem CID2296491
Molecular FormulaC15H25BrN2O+2
Molecular Weight329.28 g/mol
Exact Mass328.11
IUPAC Name1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium
SMILESCc1cc(Br)ccc1OCCC[NH+]1CC[NH+](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/p+2
InChIKeyNHBOHCXGKLDRMS-UHFFFAOYSA-P
XLogP-0.06
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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]pyrrolidin-1-ium
CID 2296986
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381409
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
CID 2194977
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
CID 2299280
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium (CID 2296491) is 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium is Cc1cc(Br)ccc1OCCC[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium?
The InChIKey is NHBOHCXGKLDRMS-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium?
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium has a molecular weight of 329.28 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 2296491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).