ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate

C12H22N2O2 — CID 64660525

IUPACethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
SMILESCCOC(=O)C(CC)N(CCC#N)C(C)C
InChIInChI=1S/C12H22N2O2/c1-5-11(12(15)16-6-2)14(10(3)4)9-7-8-13/h10-11H,5-7,9H2,1-4H3
InChIKeyXMVOFFNFMSZJSH-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.95
Rot. Bonds7

About ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate

ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate (PubChem CID 64660525) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
PubChem CID64660525
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
SMILESCCOC(=O)C(CC)N(CCC#N)C(C)C
InChIInChI=1S/C12H22N2O2/c1-5-11(12(15)16-6-2)14(10(3)4)9-7-8-13/h10-11H,5-7,9H2,1-4H3
InChIKeyXMVOFFNFMSZJSH-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[(2-cyanoethyl)(cyclopropyl)amino]acetate
CID 45792282
Ethyl 2-(tert-butyl(2-cyanoethyl)amino)acetate
CID 45792313
Methyl 2-morpholinobutanoate
CID 11286908
Ethyl 2-(dibutylamino)butanoate
CID 64662668
2-(Diethylamino)butanoic acid ethyl ester
CID 142127
Ethyl 2-[ethyl(methyl)amino]butanoate
CID 64662874
2-Acetyloxyethyl-(2-cyanoethyl)-dimethylazanium
CID 56607
Methyl 2-[2-cyanoethyl(methyl)amino]-2-methylpropanoate
CID 12438041
Diethylamino propionic acid ethyl ester
CID 13010788
Ethyl 2-(morpholin-4-yl)butanoate
CID 13022014
2-(Diethylamino)ethyl 3-[ethyl(methyl)amino]butanoate
CID 21449892
N-methyl-N-(2-cyanoethyl)glycine ethyl ester
CID 21523734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate?
The IUPAC name of ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate (CID 64660525) is ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate?
The canonical SMILES for ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate is CCOC(=O)C(CC)N(CCC#N)C(C)C.
What is the InChIKey of ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate?
The InChIKey is XMVOFFNFMSZJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-11(12(15)16-6-2)14(10(3)4)9-7-8-13/h10-11H,5-7,9H2,1-4H3.
What are the key properties of ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate?
ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate has a molecular weight of 226.32 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate is sourced from PubChem (CID 64660525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).