4-(2-azaniumylethyl)benzoate

C9H11NO2 — CID 6951257

IUPAC4-(2-azaniumylethyl)benzoate
SMILES[NH3+]CCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKeyMRBFWTDIRYEDBQ-UHFFFAOYSA-N
MW165.19 g/mol
LogP-1.17
Rot. Bonds3

About 4-(2-azaniumylethyl)benzoate

4-(2-azaniumylethyl)benzoate (PubChem CID 6951257) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-(2-azaniumylethyl)benzoate.

Molecular Properties

Compound Name4-(2-azaniumylethyl)benzoate
PubChem CID6951257
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-(2-azaniumylethyl)benzoate
SMILES[NH3+]CCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKeyMRBFWTDIRYEDBQ-UHFFFAOYSA-N
XLogP-1.17
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-azaniumylethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroethyl)benzoate
CID 7019625
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
CID 101297352
CID 101297352
terephthalate;vanadium(4+)
CID 157213578
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate
CID 139686733
potassium 4-(bromomethyl)benzoate
CID 102001978
barium(2+);bis(4-ethylbenzoate)
CID 101299929
sodium 4-(bromomethyl)benzoate
CID 23662147
potassium 4-ethylbenzoate
CID 23708087
sodium 4-decylbenzoate
CID 68743346

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaniumylethyl)benzoate?
The IUPAC name of 4-(2-azaniumylethyl)benzoate (CID 6951257) is 4-(2-azaniumylethyl)benzoate.
What is the SMILES notation for 4-(2-azaniumylethyl)benzoate?
The canonical SMILES for 4-(2-azaniumylethyl)benzoate is [NH3+]CCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(2-azaniumylethyl)benzoate?
The InChIKey is MRBFWTDIRYEDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12).
What are the key properties of 4-(2-azaniumylethyl)benzoate?
4-(2-azaniumylethyl)benzoate has a molecular weight of 165.19 g/mol, XLogP of -1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaniumylethyl)benzoate is sourced from PubChem (CID 6951257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).