ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate

C12H21NO3 — CID 106231895

IUPACethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate
SMILESC#CC(CCC)NCCOCC(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-7-11(5-2)13-8-9-15-10-12(14)16-6-3/h2,11,13H,4,6-10H2,1,3H3
InChIKeyZFXXIJKHGIZXBI-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.96
Rot. Bonds9

About ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate

ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate (PubChem CID 106231895) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate
PubChem CID106231895
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate
SMILESC#CC(CCC)NCCOCC(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-7-11(5-2)13-8-9-15-10-12(14)16-6-3/h2,11,13H,4,6-10H2,1,3H3
InChIKeyZFXXIJKHGIZXBI-UHFFFAOYSA-N
XLogP0.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)ethylamino]propanoate
CID 103245215
N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine
CID 106229882
3-(hex-1-yn-3-ylamino)-N,N-dimethylpropanamide
CID 106230179
ethyl 2-[2-(ethoxyamino)ethoxy]acetate
CID 103254485
ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate
CID 103528288
ethyl 2-[2-[(1-methoxy-3-methylbutan-2-yl)amino]ethoxy]acetate
CID 103254023
ethyl 2-[2-[1-(dimethylamino)propan-2-ylamino]ethoxy]acetate
CID 103260824
ethyl 2-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethoxy]acetate
CID 103247488
ethyl 2-[2-(2-prop-2-ynylsulfanylethylamino)ethoxy]acetate
CID 106429938
ethyl 2-butoxyacetate
CID 14419651
ethyl 2-[2-(but-2-ynylamino)ethoxy]acetate
CID 103265382
2-[2-(1-cyanopropylamino)ethoxy]acetamide
CID 106237959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate (CID 106231895) is ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate is C#CC(CCC)NCCOCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate?
The InChIKey is ZFXXIJKHGIZXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-7-11(5-2)13-8-9-15-10-12(14)16-6-3/h2,11,13H,4,6-10H2,1,3H3.
What are the key properties of ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate?
ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate has a molecular weight of 227.30 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate is sourced from PubChem (CID 106231895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).