ethyl 3-[bis(prop-2-enyl)amino]butanoate

C12H21NO2 — CID 62254688

IUPACethyl 3-[bis(prop-2-enyl)amino]butanoate
SMILESC=CCN(CC=C)C(C)CC(=O)OCC
InChIInChI=1S/C12H21NO2/c1-5-8-13(9-6-2)11(4)10-12(14)15-7-3/h5-6,11H,1-2,7-10H2,3-4H3
InChIKeyWQJRSAXVJMKXSR-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.00
Rot. Bonds8

About ethyl 3-[bis(prop-2-enyl)amino]butanoate

ethyl 3-[bis(prop-2-enyl)amino]butanoate (PubChem CID 62254688) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 3-[bis(prop-2-enyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[bis(prop-2-enyl)amino]butanoate
PubChem CID62254688
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 3-[bis(prop-2-enyl)amino]butanoate
SMILESC=CCN(CC=C)C(C)CC(=O)OCC
InChIInChI=1S/C12H21NO2/c1-5-8-13(9-6-2)11(4)10-12(14)15-7-3/h5-6,11H,1-2,7-10H2,3-4H3
InChIKeyWQJRSAXVJMKXSR-UHFFFAOYSA-N
XLogP2.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[bis(prop-2-enyl)amino]butanoate 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 3-[bis(prop-2-enyl)amino]butanoate?
The IUPAC name of ethyl 3-[bis(prop-2-enyl)amino]butanoate (CID 62254688) is ethyl 3-[bis(prop-2-enyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[bis(prop-2-enyl)amino]butanoate?
The canonical SMILES for ethyl 3-[bis(prop-2-enyl)amino]butanoate is C=CCN(CC=C)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[bis(prop-2-enyl)amino]butanoate?
The InChIKey is WQJRSAXVJMKXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-8-13(9-6-2)11(4)10-12(14)15-7-3/h5-6,11H,1-2,7-10H2,3-4H3.
What are the key properties of ethyl 3-[bis(prop-2-enyl)amino]butanoate?
ethyl 3-[bis(prop-2-enyl)amino]butanoate has a molecular weight of 211.30 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis(prop-2-enyl)amino]butanoate is sourced from PubChem (CID 62254688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).