ethyl 3-[cyanomethyl(ethyl)amino]benzoate

C13H16N2O2 — CID 122156568

IUPACethyl 3-[cyanomethyl(ethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC#N)c1
InChIInChI=1S/C13H16N2O2/c1-3-15(9-8-14)12-7-5-6-11(10-12)13(16)17-4-2/h5-7,10H,3-4,9H2,1-2H3
InChIKeyFGAOCDQDYWJNIM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.21
Rot. Bonds5

About ethyl 3-[cyanomethyl(ethyl)amino]benzoate

ethyl 3-[cyanomethyl(ethyl)amino]benzoate (PubChem CID 122156568) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-[cyanomethyl(ethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[cyanomethyl(ethyl)amino]benzoate
PubChem CID122156568
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 3-[cyanomethyl(ethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC#N)c1
InChIInChI=1S/C13H16N2O2/c1-3-15(9-8-14)12-7-5-6-11(10-12)13(16)17-4-2/h5-7,10H,3-4,9H2,1-2H3
InChIKeyFGAOCDQDYWJNIM-UHFFFAOYSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
ethyl 3-[ethyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 47064513
ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55916659
2-(3-bromo-N-ethylanilino)acetonitrile
CID 130627676
ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55917043
ethyl 3-(cyanoamino)benzoate
CID 130015353
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
ethyl 3-acetylbenzoate
CID 11298463

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyanomethyl(ethyl)amino]benzoate?
The IUPAC name of ethyl 3-[cyanomethyl(ethyl)amino]benzoate (CID 122156568) is ethyl 3-[cyanomethyl(ethyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[cyanomethyl(ethyl)amino]benzoate?
The canonical SMILES for ethyl 3-[cyanomethyl(ethyl)amino]benzoate is CCOC(=O)c1cccc(N(CC)CC#N)c1.
What is the InChIKey of ethyl 3-[cyanomethyl(ethyl)amino]benzoate?
The InChIKey is FGAOCDQDYWJNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-15(9-8-14)12-7-5-6-11(10-12)13(16)17-4-2/h5-7,10H,3-4,9H2,1-2H3.
What are the key properties of ethyl 3-[cyanomethyl(ethyl)amino]benzoate?
ethyl 3-[cyanomethyl(ethyl)amino]benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyanomethyl(ethyl)amino]benzoate is sourced from PubChem (CID 122156568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).