ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate

C12H14N2O3 — CID 134652264

IUPACethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(C#N)cc1O
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)5-8-3-9(6-13)10(7-14)4-11(8)15/h3-4,15H,2,5-6,13H2,1H3
InChIKeyAZLXUYWJQMVSSH-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.83
Rot. Bonds4

About ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate

ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate (PubChem CID 134652264) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
PubChem CID134652264
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(C#N)cc1O
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)5-8-3-9(6-13)10(7-14)4-11(8)15/h3-4,15H,2,5-6,13H2,1H3
InChIKeyAZLXUYWJQMVSSH-UHFFFAOYSA-N
XLogP0.83
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-(2-cyano-5-hydroxy-4-iodophenyl)acetate
CID 134655685
ethyl 2-(5-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134655699
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate (CID 134652264) is ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate is CCOC(=O)Cc1cc(CN)c(C#N)cc1O.
What is the InChIKey of ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate?
The InChIKey is AZLXUYWJQMVSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-17-12(16)5-8-3-9(6-13)10(7-14)4-11(8)15/h3-4,15H,2,5-6,13H2,1H3.
What are the key properties of ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate?
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate has a molecular weight of 234.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate is sourced from PubChem (CID 134652264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).