ethyl-dihydroxy-phenylazanium

C8H12NO2+ — CID 163736186

IUPACethyl-dihydroxy-phenylazanium
SMILESCC[N+](O)(O)c1ccccc1
InChIInChI=1S/C8H12NO2/c1-2-9(10,11)8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3/q+1
InChIKeyLDUJKQJIHQOXBW-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.79
Rot. Bonds2

About ethyl-dihydroxy-phenylazanium

ethyl-dihydroxy-phenylazanium (PubChem CID 163736186) has the molecular formula C8H12NO2+ and a molecular weight of 154.19 g/mol. Its IUPAC name is ethyl-dihydroxy-phenylazanium.

Molecular Properties

Compound Nameethyl-dihydroxy-phenylazanium
PubChem CID163736186
Molecular FormulaC8H12NO2+
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Nameethyl-dihydroxy-phenylazanium
SMILESCC[N+](O)(O)c1ccccc1
InChIInChI=1S/C8H12NO2/c1-2-9(10,11)8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3/q+1
InChIKeyLDUJKQJIHQOXBW-UHFFFAOYSA-N
XLogP1.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl-hydroxy-phenylazanium
CID 132988834
triethyl(phenyl)azanium hydroxide
CID 2735149
triethyl(phenyl)azanium;hydroxide;hydrofluoride
CID 139832069
azane;triethyl(phenyl)azanium;hydrate
CID 174742361
phenol;triethyl(methyl)azanium
CID 159672401
phosphane;triethyl(phenyl)azanium;bromide;hydrobromide
CID 174774138
propanoate;triethyl(phenyl)azanium
CID 146567529
ethyl-dimethyl-phenylazanium hexafluorophosphate
CID 139243460
ethyl-dimethyl-phenylazanium tetrafluoroborate
CID 139243462
ethanolate;trimethyl(phenyl)azanium
CID 12512092
CID 134991224
CID 134991224
propanoate;trimethyl(phenyl)azanium
CID 70571170

Frequently Asked Questions

What is the IUPAC name of ethyl-dihydroxy-phenylazanium?
The IUPAC name of ethyl-dihydroxy-phenylazanium (CID 163736186) is ethyl-dihydroxy-phenylazanium.
What is the SMILES notation for ethyl-dihydroxy-phenylazanium?
The canonical SMILES for ethyl-dihydroxy-phenylazanium is CC[N+](O)(O)c1ccccc1.
What is the InChIKey of ethyl-dihydroxy-phenylazanium?
The InChIKey is LDUJKQJIHQOXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO2/c1-2-9(10,11)8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3/q+1.
What are the key properties of ethyl-dihydroxy-phenylazanium?
ethyl-dihydroxy-phenylazanium has a molecular weight of 154.19 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dihydroxy-phenylazanium is sourced from PubChem (CID 163736186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).