ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate

C12H22N2O2 — CID 56806573

IUPACethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
SMILESCCOC(=O)CN(CCC#N)CC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-5-16-11(15)9-14(8-6-7-13)10-12(2,3)4/h5-6,8-10H2,1-4H3
InChIKeyDVOKKWNKFLHZOE-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.81
Rot. Bonds6

About ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate

ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate (PubChem CID 56806573) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
PubChem CID56806573
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
SMILESCCOC(=O)CN(CCC#N)CC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-5-16-11(15)9-14(8-6-7-13)10-12(2,3)4/h5-6,8-10H2,1-4H3
InChIKeyDVOKKWNKFLHZOE-UHFFFAOYSA-N
XLogP1.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate
CID 62011813
3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile
CID 56787441
tert-butyl 2-[2,2-dimethylpropyl(propyl)amino]acetate
CID 159831109
2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 79661823
tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate
CID 115669561
CID 145408954
CID 145408954
diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
CID 71420266
N,N-bis(2-cyanoethyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962384
ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate
CID 78957213
2-[2-cyanoethyl(propyl)amino]acetic acid
CID 62962287
ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
CID 170570680
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate (CID 56806573) is ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate is CCOC(=O)CN(CCC#N)CC(C)(C)C.
What is the InChIKey of ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate?
The InChIKey is DVOKKWNKFLHZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-16-11(15)9-14(8-6-7-13)10-12(2,3)4/h5-6,8-10H2,1-4H3.
What are the key properties of ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate?
ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate has a molecular weight of 226.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate is sourced from PubChem (CID 56806573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).