octyl 4-aminobenzoate

C15H23NO2 — CID 26629

IUPACoctyl 4-aminobenzoate
SMILESCCCCCCCCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12,16H2,1H3
InChIKeyXOEUGELJHSUYGP-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.79
Rot. Bonds8

About octyl 4-aminobenzoate

octyl 4-aminobenzoate (PubChem CID 26629) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is octyl 4-aminobenzoate.

Molecular Properties

Compound Nameoctyl 4-aminobenzoate
PubChem CID26629
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameoctyl 4-aminobenzoate
SMILESCCCCCCCCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12,16H2,1H3
InChIKeyXOEUGELJHSUYGP-UHFFFAOYSA-N
XLogP3.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 4-aminobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl 4-aminobenzoate?
The IUPAC name of octyl 4-aminobenzoate (CID 26629) is octyl 4-aminobenzoate.
What is the SMILES notation for octyl 4-aminobenzoate?
The canonical SMILES for octyl 4-aminobenzoate is CCCCCCCCOC(=O)c1ccc(N)cc1.
What is the InChIKey of octyl 4-aminobenzoate?
The InChIKey is XOEUGELJHSUYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12,16H2,1H3.
What are the key properties of octyl 4-aminobenzoate?
octyl 4-aminobenzoate has a molecular weight of 249.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-aminobenzoate is sourced from PubChem (CID 26629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).