ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate

C13H16N2O2 — CID 134654938

IUPACethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(C)c1CN
InChIInChI=1S/C13H16N2O2/c1-3-17-13(16)6-11-10(7-14)5-4-9(2)12(11)8-15/h4-5H,3,6,8,15H2,1-2H3
InChIKeyVMYFXYVGFNAEFA-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.43
Rot. Bonds4

About ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate

ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate (PubChem CID 134654938) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
PubChem CID134654938
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(C)c1CN
InChIInChI=1S/C13H16N2O2/c1-3-17-13(16)6-11-10(7-14)5-4-9(2)12(11)8-15/h4-5H,3,6,8,15H2,1-2H3
InChIKeyVMYFXYVGFNAEFA-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-[6-(chloromethyl)-3-cyano-2-methylphenyl]acetate
CID 134633697
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate (CID 134654938) is ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate is CCOC(=O)Cc1c(C#N)ccc(C)c1CN.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate?
The InChIKey is VMYFXYVGFNAEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-17-13(16)6-11-10(7-14)5-4-9(2)12(11)8-15/h4-5H,3,6,8,15H2,1-2H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate?
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate has a molecular weight of 232.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate is sourced from PubChem (CID 134654938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).