4-aminobenzoate;diethylazanium

C11H18N2O2 — CID 22369

IUPAC4-aminobenzoate;diethylazanium
SMILESCC[NH2+]CC.Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C7H7NO2.C4H11N/c8-6-3-1-5(2-4-6)7(9)10;1-3-5-4-2/h1-4H,8H2,(H,9,10);5H,3-4H2,1-2H3
InChIKeyXMYMCNNZVQZVJW-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.78
Rot. Bonds3

About 4-aminobenzoate;diethylazanium

4-aminobenzoate;diethylazanium (PubChem CID 22369) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-aminobenzoate;diethylazanium.

Molecular Properties

Compound Name4-aminobenzoate;diethylazanium
PubChem CID22369
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-aminobenzoate;diethylazanium
SMILESCC[NH2+]CC.Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C7H7NO2.C4H11N/c8-6-3-1-5(2-4-6)7(9)10;1-3-5-4-2/h1-4H,8H2,(H,9,10);5H,3-4H2,1-2H3
InChIKeyXMYMCNNZVQZVJW-UHFFFAOYSA-N
XLogP-0.78
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptakis(4-aminobenzoate);manganese
CID 101030419
bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate
CID 139060701
1-(4-aminophenyl)propan-1-one
CID 6270
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
terephthalate;vanadium(4+)
CID 157213578
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
bis(diethyl(hydroxy)azanium);terephthalate
CID 139079429
azanium;sodium;terephthalate
CID 18352242
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoate;diethylazanium?
The IUPAC name of 4-aminobenzoate;diethylazanium (CID 22369) is 4-aminobenzoate;diethylazanium.
What is the SMILES notation for 4-aminobenzoate;diethylazanium?
The canonical SMILES for 4-aminobenzoate;diethylazanium is CC[NH2+]CC.Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-aminobenzoate;diethylazanium?
The InChIKey is XMYMCNNZVQZVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C4H11N/c8-6-3-1-5(2-4-6)7(9)10;1-3-5-4-2/h1-4H,8H2,(H,9,10);5H,3-4H2,1-2H3.
What are the key properties of 4-aminobenzoate;diethylazanium?
4-aminobenzoate;diethylazanium has a molecular weight of 210.28 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoate;diethylazanium is sourced from PubChem (CID 22369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).