2-(2-bromo-4-methylphenoxy)ethyl-butylazanium

C13H21BrNO+ — CID 2299617

IUPAC2-(2-bromo-4-methylphenoxy)ethyl-butylazanium
SMILESCCCC[NH2+]CCOc1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO/c1-3-4-7-15-8-9-16-13-6-5-11(2)10-12(13)14/h5-6,10,15H,3-4,7-9H2,1-2H3/p+1
InChIKeyGAAWLUKRXKUPJS-UHFFFAOYSA-O
MW287.22 g/mol
LogP2.50
Rot. Bonds7

About 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium

2-(2-bromo-4-methylphenoxy)ethyl-butylazanium (PubChem CID 2299617) has the molecular formula C13H21BrNO+ and a molecular weight of 287.22 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)ethyl-butylazanium
PubChem CID2299617
Molecular FormulaC13H21BrNO+
Molecular Weight287.22 g/mol
Exact Mass286.08
IUPAC Name2-(2-bromo-4-methylphenoxy)ethyl-butylazanium
SMILESCCCC[NH2+]CCOc1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO/c1-3-4-7-15-8-9-16-13-6-5-11(2)10-12(13)14/h5-6,10,15H,3-4,7-9H2,1-2H3/p+1
InChIKeyGAAWLUKRXKUPJS-UHFFFAOYSA-O
XLogP2.50
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methyl-1-propoxybenzene
CID 21057754
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
butyl-[4-(2-tert-butyl-4-methylphenoxy)butyl]azanium
CID 2262501
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
CID 29015180
2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
CID 2899283
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2300001
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium (CID 2299617) is 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium is CCCC[NH2+]CCOc1ccc(C)cc1Br.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium?
The InChIKey is GAAWLUKRXKUPJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20BrNO/c1-3-4-7-15-8-9-16-13-6-5-11(2)10-12(13)14/h5-6,10,15H,3-4,7-9H2,1-2H3/p+1.
What are the key properties of 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium?
2-(2-bromo-4-methylphenoxy)ethyl-butylazanium has a molecular weight of 287.22 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)ethyl-butylazanium is sourced from PubChem (CID 2299617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).