4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine

C11H14N3O+ — CID 54440226

IUPAC4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine
SMILESCc1c(N)on[n+]1CCc1ccccc1
InChIInChI=1S/C11H14N3O/c1-9-11(12)15-13-14(9)8-7-10-5-3-2-4-6-10/h2-6H,7-8,12H2,1H3/q+1
InChIKeyWNOQNEUJEKTEHQ-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.10
Rot. Bonds3

About 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine

4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine (PubChem CID 54440226) has the molecular formula C11H14N3O+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine.

Molecular Properties

Compound Name4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine
PubChem CID54440226
Molecular FormulaC11H14N3O+
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine
SMILESCc1c(N)on[n+]1CCc1ccccc1
InChIInChI=1S/C11H14N3O/c1-9-11(12)15-13-14(9)8-7-10-5-3-2-4-6-10/h2-6H,7-8,12H2,1H3/q+1
InChIKeyWNOQNEUJEKTEHQ-UHFFFAOYSA-N
XLogP1.10
TPSA55.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride
CID 170909174
3-(4-benzylpiperazin-1-yl)-4-methyloxadiazol-3-ium-5-amine
CID 54331916
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53275531
4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium
CID 134098174
3-methyl-2-(2-phenylethyl)isoquinolin-2-ium
CID 3847656
benzene;2-phenylethylbenzene
CID 18982764
4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide
CID 134098173
2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium
CID 166057323
1,3-dimethyl-5-(2-phenylethyl)pyrazol-4-amine
CID 173231229
ethane;methane;2-phenylethylbenzene
CID 158652330
1-(2-phenylethyl)pyrazin-1-ium
CID 4207615

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine?
The IUPAC name of 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine (CID 54440226) is 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine.
What is the SMILES notation for 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine?
The canonical SMILES for 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine is Cc1c(N)on[n+]1CCc1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine?
The InChIKey is WNOQNEUJEKTEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O/c1-9-11(12)15-13-14(9)8-7-10-5-3-2-4-6-10/h2-6H,7-8,12H2,1H3/q+1.
What are the key properties of 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine?
4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine has a molecular weight of 204.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine is sourced from PubChem (CID 54440226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).