2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate

C16H19NO3 — CID 139064108

IUPAC2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1.[NH3+]CCc1ccc(O)cc1
InChIInChI=1S/C8H11NO.C8H8O2/c9-6-5-7-1-3-8(10)4-2-7;1-6-2-4-7(5-3-6)8(9)10/h1-4,10H,5-6,9H2;2-5H,1H3,(H,9,10)
InChIKeyROACOINXFKMGDK-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.54
Rot. Bonds3

About 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate

2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate (PubChem CID 139064108) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate
PubChem CID139064108
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1.[NH3+]CCc1ccc(O)cc1
InChIInChI=1S/C8H11NO.C8H8O2/c9-6-5-7-1-3-8(10)4-2-7;1-6-2-4-7(5-3-6)8(9)10/h1-4,10H,5-6,9H2;2-5H,1H3,(H,9,10)
InChIKeyROACOINXFKMGDK-UHFFFAOYSA-N
XLogP0.54
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate?
The IUPAC name of 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate (CID 139064108) is 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1.[NH3+]CCc1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate?
The InChIKey is ROACOINXFKMGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C8H8O2/c9-6-5-7-1-3-8(10)4-2-7;1-6-2-4-7(5-3-6)8(9)10/h1-4,10H,5-6,9H2;2-5H,1H3,(H,9,10).
What are the key properties of 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate?
2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate has a molecular weight of 273.33 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethylazanium;4-methylbenzoate is sourced from PubChem (CID 139064108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).