4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium

C15H23BrNO2+ — CID 129019967

IUPAC4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium
SMILESCc1c(Br)cccc1OCCC[N+]1(C)CCOCC1
InChIInChI=1S/C15H23BrNO2/c1-13-14(16)5-3-6-15(13)19-10-4-7-17(2)8-11-18-12-9-17/h3,5-6H,4,7-12H2,1-2H3/q+1
InChIKeyUXCHRONICXBVTR-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.00
Rot. Bonds5

About 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium

4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium (PubChem CID 129019967) has the molecular formula C15H23BrNO2+ and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium.

Molecular Properties

Compound Name4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium
PubChem CID129019967
Molecular FormulaC15H23BrNO2+
Molecular Weight329.26 g/mol
Exact Mass328.09
IUPAC Name4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium
SMILESCc1c(Br)cccc1OCCC[N+]1(C)CCOCC1
InChIInChI=1S/C15H23BrNO2/c1-13-14(16)5-3-6-15(13)19-10-4-7-17(2)8-11-18-12-9-17/h3,5-6H,4,7-12H2,1-2H3/q+1
InChIKeyUXCHRONICXBVTR-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-butoxy-2-methylbenzene
CID 148580780
1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
CID 86697160
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
CID 170321333
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 170312807
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
CID 134282650
1-bromo-3-methoxy-2-methylbenzene
CID 18505255
(3-bromo-2-methylphenoxy)-trimethylsilane
CID 167729403
2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide
CID 21128413

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium?
The IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium (CID 129019967) is 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium.
What is the SMILES notation for 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium?
The canonical SMILES for 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium is Cc1c(Br)cccc1OCCC[N+]1(C)CCOCC1.
What is the InChIKey of 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium?
The InChIKey is UXCHRONICXBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrNO2/c1-13-14(16)5-3-6-15(13)19-10-4-7-17(2)8-11-18-12-9-17/h3,5-6H,4,7-12H2,1-2H3/q+1.
What are the key properties of 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium?
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium has a molecular weight of 329.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium is sourced from PubChem (CID 129019967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).