[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium

C12H18NO3+ — CID 23378247

IUPAC[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
SMILESCOC(=O)C([NH3+])Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C12H17NO3/c1-7-4-9(5-8(2)11(7)14)6-10(13)12(15)16-3/h4-5,10,14H,6,13H2,1-3H3/p+1
InChIKeyCBCFXXFNLNFXOF-UHFFFAOYSA-O
MW224.28 g/mol
LogP0.34
Rot. Bonds3

About [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium

[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium (PubChem CID 23378247) has the molecular formula C12H18NO3+ and a molecular weight of 224.28 g/mol. Its IUPAC name is [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
PubChem CID23378247
Molecular FormulaC12H18NO3+
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
SMILESCOC(=O)C([NH3+])Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C12H17NO3/c1-7-4-9(5-8(2)11(7)14)6-10(13)12(15)16-3/h4-5,10,14H,6,13H2,1-3H3/p+1
InChIKeyCBCFXXFNLNFXOF-UHFFFAOYSA-O
XLogP0.34
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
CID 175544277
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
CID 159733268
CID 159733268
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172
4-(2-ethoxy-2-methoxyethyl)-2,6-dimethylphenol
CID 102039369
[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
CID 158109254
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 163668400
methyl 2-amino-2-(4-hydroxy-3,5-dimethylphenyl)acetate
CID 60796972

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium?
The IUPAC name of [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium (CID 23378247) is [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium?
The canonical SMILES for [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium is COC(=O)C([NH3+])Cc1cc(C)c(O)c(C)c1.
What is the InChIKey of [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium?
The InChIKey is CBCFXXFNLNFXOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO3/c1-7-4-9(5-8(2)11(7)14)6-10(13)12(15)16-3/h4-5,10,14H,6,13H2,1-3H3/p+1.
What are the key properties of [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium?
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium has a molecular weight of 224.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 23378247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).