ethyl 3-(octylamino)propanoate

C13H27NO2 — CID 46318537

IUPACethyl 3-(octylamino)propanoate
SMILESCCCCCCCCNCCC(=O)OCC
InChIInChI=1S/C13H27NO2/c1-3-5-6-7-8-9-11-14-12-10-13(15)16-4-2/h14H,3-12H2,1-2H3
InChIKeyWNSNNEUFDRYKIV-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.89
Rot. Bonds11

About ethyl 3-(octylamino)propanoate

ethyl 3-(octylamino)propanoate (PubChem CID 46318537) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethyl 3-(octylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(octylamino)propanoate
PubChem CID46318537
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethyl 3-(octylamino)propanoate
SMILESCCCCCCCCNCCC(=O)OCC
InChIInChI=1S/C13H27NO2/c1-3-5-6-7-8-9-11-14-12-10-13(15)16-4-2/h14H,3-12H2,1-2H3
InChIKeyWNSNNEUFDRYKIV-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(octylamino)propanoate 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

ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate
CID 155420354
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
nonyl 4-(nonylamino)butanoate
CID 142432007
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
N-ethylethanamine;ethyl octanoate
CID 175032513
ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate
CID 91449159
ethyl decanoate;methanol
CID 161391102
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(octylamino)propanoate?
The IUPAC name of ethyl 3-(octylamino)propanoate (CID 46318537) is ethyl 3-(octylamino)propanoate.
What is the SMILES notation for ethyl 3-(octylamino)propanoate?
The canonical SMILES for ethyl 3-(octylamino)propanoate is CCCCCCCCNCCC(=O)OCC.
What is the InChIKey of ethyl 3-(octylamino)propanoate?
The InChIKey is WNSNNEUFDRYKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-5-6-7-8-9-11-14-12-10-13(15)16-4-2/h14H,3-12H2,1-2H3.
What are the key properties of ethyl 3-(octylamino)propanoate?
ethyl 3-(octylamino)propanoate has a molecular weight of 229.36 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(octylamino)propanoate is sourced from PubChem (CID 46318537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).