[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium

C13H20NO2+ — CID 166437228

IUPAC[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium
SMILESCOCC(=O)c1ccccc1C[N+](C)(C)C
InChIInChI=1S/C13H20NO2/c1-14(2,3)9-11-7-5-6-8-12(11)13(15)10-16-4/h5-8H,9-10H2,1-4H3/q+1
InChIKeySNAMSZFHNZHHMD-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.72
Rot. Bonds5

About [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium

[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium (PubChem CID 166437228) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium
PubChem CID166437228
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium
SMILESCOCC(=O)c1ccccc1C[N+](C)(C)C
InChIInChI=1S/C13H20NO2/c1-14(2,3)9-11-7-5-6-8-12(11)13(15)10-16-4/h5-8H,9-10H2,1-4H3/q+1
InChIKeySNAMSZFHNZHHMD-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-aminoethyl)phenyl]-2-methoxyethanone
CID 116577397
[2-(2,2-dimethylpropanoyl)phenyl]methyl-trimethylazanium
CID 102198520
1-(3-amino-2-methylphenyl)-2-methoxyethanone
CID 116604310
methyl 2-[2-(2-phenoxyacetyl)phenyl]acetate
CID 170143347
[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
CID 11459156
1-(2-fluoro-3-pyridinyl)-2-methoxyethanone
CID 25193879
methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate
CID 11312187
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
[2-(dimethylcarbamoyloxy)-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
CID 135121841
bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride
CID 173455266
(2-iodophenyl)methyl-trimethylazanium
CID 6453851
2-methoxy-1-(2-methyl-4-phenoxyphenyl)ethanone
CID 82051086

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium?
The IUPAC name of [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium (CID 166437228) is [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium.
What is the SMILES notation for [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium?
The canonical SMILES for [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium is COCC(=O)c1ccccc1C[N+](C)(C)C.
What is the InChIKey of [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium?
The InChIKey is SNAMSZFHNZHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO2/c1-14(2,3)9-11-7-5-6-8-12(11)13(15)10-16-4/h5-8H,9-10H2,1-4H3/q+1.
What are the key properties of [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium?
[2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium has a molecular weight of 222.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyacetyl)phenyl]methyl-trimethylazanium is sourced from PubChem (CID 166437228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).