ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate

C13H25NO2 — CID 78957213

IUPACethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CCC(C)(C)C)CC(=O)OCC
InChIInChI=1S/C13H25NO2/c1-6-9-14(10-8-13(3,4)5)11-12(15)16-7-2/h6H,1,7-11H2,2-5H3
InChIKeyMENOXGXPEBLJNC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.47
Rot. Bonds7

About ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate

ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate (PubChem CID 78957213) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate
PubChem CID78957213
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CCC(C)(C)C)CC(=O)OCC
InChIInChI=1S/C13H25NO2/c1-6-9-14(10-8-13(3,4)5)11-12(15)16-7-2/h6H,1,7-11H2,2-5H3
InChIKeyMENOXGXPEBLJNC-UHFFFAOYSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
CID 54302600
ethyl 2-[hexyl(prop-2-enyl)amino]acetate
CID 79002539
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
ethyl 2-[2-(2-methylpropoxy)ethyl-prop-2-enylamino]acetate
CID 106456146
ethyl 2-[2,2-dimethoxyethyl(prop-2-enyl)amino]acetate
CID 115539187
3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 106484521
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
CID 115539077
ethyl 2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]acetate
CID 78977811
ethyl 2-[(2-oxo-2-pyrrolidin-1-ylethyl)-prop-2-enylamino]acetate
CID 78979118
ethyl 2-[2-(2-oxoimidazolidin-1-yl)ethyl-prop-2-enylamino]acetate
CID 113331381

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate (CID 78957213) is ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate is C=CCN(CCC(C)(C)C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate?
The InChIKey is MENOXGXPEBLJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-9-14(10-8-13(3,4)5)11-12(15)16-7-2/h6H,1,7-11H2,2-5H3.
What are the key properties of ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate?
ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate has a molecular weight of 227.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate is sourced from PubChem (CID 78957213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).