ethyl 2-[N-(2-cyanoethyl)anilino]acetate

C13H16N2O2 — CID 24698933

IUPACethyl 2-[N-(2-cyanoethyl)anilino]acetate
SMILESCCOC(=O)CN(CCC#N)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)11-15(10-6-9-14)12-7-4-3-5-8-12/h3-5,7-8H,2,6,10-11H2,1H3
InChIKeyBRRBUQQKVXOEEU-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-[N-(2-cyanoethyl)anilino]acetate

ethyl 2-[N-(2-cyanoethyl)anilino]acetate (PubChem CID 24698933) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-[N-(2-cyanoethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-(2-cyanoethyl)anilino]acetate
PubChem CID24698933
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-[N-(2-cyanoethyl)anilino]acetate
SMILESCCOC(=O)CN(CCC#N)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)11-15(10-6-9-14)12-7-4-3-5-8-12/h3-5,7-8H,2,6,10-11H2,1H3
InChIKeyBRRBUQQKVXOEEU-UHFFFAOYSA-N
XLogP1.97
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(2-cyanoethyl)anilino]acetate?
The IUPAC name of ethyl 2-[N-(2-cyanoethyl)anilino]acetate (CID 24698933) is ethyl 2-[N-(2-cyanoethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-(2-cyanoethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[N-(2-cyanoethyl)anilino]acetate is CCOC(=O)CN(CCC#N)c1ccccc1.
What is the InChIKey of ethyl 2-[N-(2-cyanoethyl)anilino]acetate?
The InChIKey is BRRBUQQKVXOEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-17-13(16)11-15(10-6-9-14)12-7-4-3-5-8-12/h3-5,7-8H,2,6,10-11H2,1H3.
What are the key properties of ethyl 2-[N-(2-cyanoethyl)anilino]acetate?
ethyl 2-[N-(2-cyanoethyl)anilino]acetate has a molecular weight of 232.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(2-cyanoethyl)anilino]acetate is sourced from PubChem (CID 24698933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).