3-(4-bromophenoxy)propyl-diethylazanium

C13H21BrNO+ — CID 2057944

IUPAC3-(4-bromophenoxy)propyl-diethylazanium
SMILESCC[NH+](CC)CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-3-15(4-2)10-5-11-16-13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3/p+1
InChIKeyMCQAEACYTGYCHC-UHFFFAOYSA-O
MW287.22 g/mol
LogP2.14
Rot. Bonds7

About 3-(4-bromophenoxy)propyl-diethylazanium

3-(4-bromophenoxy)propyl-diethylazanium (PubChem CID 2057944) has the molecular formula C13H21BrNO+ and a molecular weight of 287.22 g/mol. Its IUPAC name is 3-(4-bromophenoxy)propyl-diethylazanium.

Molecular Properties

Compound Name3-(4-bromophenoxy)propyl-diethylazanium
PubChem CID2057944
Molecular FormulaC13H21BrNO+
Molecular Weight287.22 g/mol
Exact Mass286.08
IUPAC Name3-(4-bromophenoxy)propyl-diethylazanium
SMILESCC[NH+](CC)CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-3-15(4-2)10-5-11-16-13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3/p+1
InChIKeyMCQAEACYTGYCHC-UHFFFAOYSA-O
XLogP2.14
TPSA13.67 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 ≤ 52.14
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

diethyl-[5-(4-fluorophenoxy)pentyl]azanium
CID 2248117
diethyl(6-phenoxyhexyl)azanium
CID 2057301
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
diethyl-[2-[2-(4-ethylphenoxy)ethoxy]ethyl]azanium
CID 2246292
1-bromo-4-[(4S)-4-methylhexoxy]benzene
CID 14692508
3-(4-bromophenoxy)-N,N-dipropylpropan-1-amine
CID 5262100
1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene
CID 59330896
dibutyl(3-phenoxypropyl)azanium
CID 140631674
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
6-(4-bromophenoxy)hexyl-butylazanium
CID 2249695
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)propyl-diethylazanium?
The IUPAC name of 3-(4-bromophenoxy)propyl-diethylazanium (CID 2057944) is 3-(4-bromophenoxy)propyl-diethylazanium.
What is the SMILES notation for 3-(4-bromophenoxy)propyl-diethylazanium?
The canonical SMILES for 3-(4-bromophenoxy)propyl-diethylazanium is CC[NH+](CC)CCCOc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenoxy)propyl-diethylazanium?
The InChIKey is MCQAEACYTGYCHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20BrNO/c1-3-15(4-2)10-5-11-16-13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3/p+1.
What are the key properties of 3-(4-bromophenoxy)propyl-diethylazanium?
3-(4-bromophenoxy)propyl-diethylazanium has a molecular weight of 287.22 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)propyl-diethylazanium is sourced from PubChem (CID 2057944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).