diethyl-[4-(3-phenoxyphenoxy)butyl]azanium

C20H28NO2+ — CID 2232638

IUPACdiethyl-[4-(3-phenoxyphenoxy)butyl]azanium
SMILESCC[NH+](CC)CCCCOc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H27NO2/c1-3-21(4-2)15-8-9-16-22-19-13-10-14-20(17-19)23-18-11-6-5-7-12-18/h5-7,10-14,17H,3-4,8-9,15-16H2,1-2H3/p+1
InChIKeyRALNPUVJSSSNOO-UHFFFAOYSA-O
MW314.45 g/mol
LogP3.56
Rot. Bonds10

About diethyl-[4-(3-phenoxyphenoxy)butyl]azanium

diethyl-[4-(3-phenoxyphenoxy)butyl]azanium (PubChem CID 2232638) has the molecular formula C20H28NO2+ and a molecular weight of 314.45 g/mol. Its IUPAC name is diethyl-[4-(3-phenoxyphenoxy)butyl]azanium.

Molecular Properties

Compound Namediethyl-[4-(3-phenoxyphenoxy)butyl]azanium
PubChem CID2232638
Molecular FormulaC20H28NO2+
Molecular Weight314.45 g/mol
Exact Mass314.21
IUPAC Namediethyl-[4-(3-phenoxyphenoxy)butyl]azanium
SMILESCC[NH+](CC)CCCCOc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H27NO2/c1-3-21(4-2)15-8-9-16-22-19-13-10-14-20(17-19)23-18-11-6-5-7-12-18/h5-7,10-14,17H,3-4,8-9,15-16H2,1-2H3/p+1
InChIKeyRALNPUVJSSSNOO-UHFFFAOYSA-O
XLogP3.56
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl(6-phenoxyhexyl)azanium
CID 2057301
1-(2-bromoethoxy)-3-phenoxybenzene
CID 86227563
methyl-[2-(3-phenoxyphenoxy)ethyl]azanium
CID 2199745
1,3-dihexadecoxybenzene
CID 12686834
dibutyl(3-phenoxypropyl)azanium
CID 140631674
diethyl-[5-(4-fluorophenoxy)pentyl]azanium
CID 2248117
N-[2-(3-phenoxyphenoxy)ethyl]butan-2-amine
CID 63516697
1-ethyl-4-[2-(3-phenoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484402
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
4-[2,6-di(propan-2-yl)phenoxy]butyl-diethylazanium
CID 2250093
azane;1-ethoxy-3-pentoxybenzene
CID 68858003

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(3-phenoxyphenoxy)butyl]azanium?
The IUPAC name of diethyl-[4-(3-phenoxyphenoxy)butyl]azanium (CID 2232638) is diethyl-[4-(3-phenoxyphenoxy)butyl]azanium.
What is the SMILES notation for diethyl-[4-(3-phenoxyphenoxy)butyl]azanium?
The canonical SMILES for diethyl-[4-(3-phenoxyphenoxy)butyl]azanium is CC[NH+](CC)CCCCOc1cccc(Oc2ccccc2)c1.
What is the InChIKey of diethyl-[4-(3-phenoxyphenoxy)butyl]azanium?
The InChIKey is RALNPUVJSSSNOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27NO2/c1-3-21(4-2)15-8-9-16-22-19-13-10-14-20(17-19)23-18-11-6-5-7-12-18/h5-7,10-14,17H,3-4,8-9,15-16H2,1-2H3/p+1.
What are the key properties of diethyl-[4-(3-phenoxyphenoxy)butyl]azanium?
diethyl-[4-(3-phenoxyphenoxy)butyl]azanium has a molecular weight of 314.45 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(3-phenoxyphenoxy)butyl]azanium is sourced from PubChem (CID 2232638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).