ethyl 2-(octylamino)acetate

C12H25NO2 — CID 588314

IUPACethyl 2-(octylamino)acetate
SMILESCCCCCCCCNCC(=O)OCC
InChIInChI=1S/C12H25NO2/c1-3-5-6-7-8-9-10-13-11-12(14)15-4-2/h13H,3-11H2,1-2H3
InChIKeyPYZXUPBTKMMQGZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.50
Rot. Bonds10

About ethyl 2-(octylamino)acetate

ethyl 2-(octylamino)acetate (PubChem CID 588314) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is ethyl 2-(octylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(octylamino)acetate
PubChem CID588314
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Nameethyl 2-(octylamino)acetate
SMILESCCCCCCCCNCC(=O)OCC
InChIInChI=1S/C12H25NO2/c1-3-5-6-7-8-9-10-13-11-12(14)15-4-2/h13H,3-11H2,1-2H3
InChIKeyPYZXUPBTKMMQGZ-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(octylamino)acetate 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 ethyl 2-(octylamino)acetate?
The IUPAC name of ethyl 2-(octylamino)acetate (CID 588314) is ethyl 2-(octylamino)acetate.
What is the SMILES notation for ethyl 2-(octylamino)acetate?
The canonical SMILES for ethyl 2-(octylamino)acetate is CCCCCCCCNCC(=O)OCC.
What is the InChIKey of ethyl 2-(octylamino)acetate?
The InChIKey is PYZXUPBTKMMQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-3-5-6-7-8-9-10-13-11-12(14)15-4-2/h13H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(octylamino)acetate?
ethyl 2-(octylamino)acetate has a molecular weight of 215.34 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(octylamino)acetate is sourced from PubChem (CID 588314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).