ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate

C13H16N2O2 — CID 134650246

IUPACethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(CC)cc1CN
InChIInChI=1S/C13H16N2O2/c1-3-9-5-11(8-15)12(6-10(9)7-14)13(16)17-4-2/h5-6H,3-4,8,15H2,1-2H3
InChIKeyCUEGMKJDFRQVMM-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate

ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate (PubChem CID 134650246) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
PubChem CID134650246
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(CC)cc1CN
InChIInChI=1S/C13H16N2O2/c1-3-9-5-11(8-15)12(6-10(9)7-14)13(16)17-4-2/h5-6H,3-4,8,15H2,1-2H3
InChIKeyCUEGMKJDFRQVMM-UHFFFAOYSA-N
XLogP1.76
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate?
The IUPAC name of ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate (CID 134650246) is ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate?
The canonical SMILES for ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate is CCOC(=O)c1cc(C#N)c(CC)cc1CN.
What is the InChIKey of ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate?
The InChIKey is CUEGMKJDFRQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-9-5-11(8-15)12(6-10(9)7-14)13(16)17-4-2/h5-6H,3-4,8,15H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate?
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate has a molecular weight of 232.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate is sourced from PubChem (CID 134650246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).