cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium

C17H24NO2+ — CID 2195255

IUPACcyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
SMILESCOc1ccc(OCC#CC[NH2+]C2CCCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-19-16-9-11-17(12-10-16)20-14-6-5-13-18-15-7-3-2-4-8-15/h9-12,15,18H,2-4,7-8,13-14H2,1H3/p+1
InChIKeyZHJIAIPBVKOJHD-UHFFFAOYSA-O
MW274.38 g/mol
LogP1.97
Rot. Bonds5

About cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium

cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium (PubChem CID 2195255) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium.

Molecular Properties

Compound Namecyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
PubChem CID2195255
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Namecyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
SMILESCOc1ccc(OCC#CC[NH2+]C2CCCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-19-16-9-11-17(12-10-16)20-14-6-5-13-18-15-7-3-2-4-8-15/h9-12,15,18H,2-4,7-8,13-14H2,1H3/p+1
InChIKeyZHJIAIPBVKOJHD-UHFFFAOYSA-O
XLogP1.97
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclopentanamine
CID 2195603
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid
CID 2944317
cyclopentyl-[(4-methoxyphenyl)methyl]azanium
CID 4742547
tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
CID 2194762
cyclopentyl-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]azanium
CID 7473365
4-(4-methoxyphenoxy)but-2-ynyl-(3-methoxypropyl)azanium
CID 2195607
cyclooctyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9265502
2-(4-methoxyphenoxy)-N-[(1R,2R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1015196
4-(4-chlorophenoxy)butyl-cyclohexylazanium
CID 2194993
cyclohexyl-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175936
N-cyclohexyl-3-(4-methoxyphenoxy)propanamide
CID 974927
N-[2-(4-methoxyphenoxy)ethyl]-2-methylsulfanylcyclohexan-1-amine
CID 103776401

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium?
The IUPAC name of cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium (CID 2195255) is cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium.
What is the SMILES notation for cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium?
The canonical SMILES for cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium is COc1ccc(OCC#CC[NH2+]C2CCCCC2)cc1.
What is the InChIKey of cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium?
The InChIKey is ZHJIAIPBVKOJHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO2/c1-19-16-9-11-17(12-10-16)20-14-6-5-13-18-15-7-3-2-4-8-15/h9-12,15,18H,2-4,7-8,13-14H2,1H3/p+1.
What are the key properties of cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium?
cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium has a molecular weight of 274.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium is sourced from PubChem (CID 2195255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).