ethyl-(3-hydroxyphenyl)-dimethylazanium bromide

C10H16BrNO — CID 9336

IUPACethyl-(3-hydroxyphenyl)-dimethylazanium bromide
SMILESCC[N+](C)(C)c1cccc(O)c1.[Br-]
InChIInChI=1S/C10H15NO.BrH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H
InChIKeyCAEPIUXAUPYIIJ-UHFFFAOYSA-N
MW246.15 g/mol
LogP-1.02
Rot. Bonds2

About ethyl-(3-hydroxyphenyl)-dimethylazanium bromide

ethyl-(3-hydroxyphenyl)-dimethylazanium bromide (PubChem CID 9336) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is ethyl-(3-hydroxyphenyl)-dimethylazanium bromide.

Molecular Properties

Compound Nameethyl-(3-hydroxyphenyl)-dimethylazanium bromide
PubChem CID9336
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Nameethyl-(3-hydroxyphenyl)-dimethylazanium bromide
SMILESCC[N+](C)(C)c1cccc(O)c1.[Br-]
InChIInChI=1S/C10H15NO.BrH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H
InChIKeyCAEPIUXAUPYIIJ-UHFFFAOYSA-N
XLogP-1.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-(3-hydroxyphenyl)-dimethylazanium bromide?
The IUPAC name of ethyl-(3-hydroxyphenyl)-dimethylazanium bromide (CID 9336) is ethyl-(3-hydroxyphenyl)-dimethylazanium bromide.
What is the SMILES notation for ethyl-(3-hydroxyphenyl)-dimethylazanium bromide?
The canonical SMILES for ethyl-(3-hydroxyphenyl)-dimethylazanium bromide is CC[N+](C)(C)c1cccc(O)c1.[Br-].
What is the InChIKey of ethyl-(3-hydroxyphenyl)-dimethylazanium bromide?
The InChIKey is CAEPIUXAUPYIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.BrH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H.
What are the key properties of ethyl-(3-hydroxyphenyl)-dimethylazanium bromide?
ethyl-(3-hydroxyphenyl)-dimethylazanium bromide has a molecular weight of 246.15 g/mol, XLogP of -1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(3-hydroxyphenyl)-dimethylazanium bromide is sourced from PubChem (CID 9336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).