ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate

C12H14N2O3 — CID 134652257

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

About ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate

ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate (PubChem CID 134652257) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
PubChem CID134652257
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(O)c(CN)c(C#N)c1
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)5-8-3-9(6-13)10(7-14)11(15)4-8/h3-4,15H,2,5,7,14H2,1H3
InChIKeyZQACRBWWORAFOR-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654694
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate
CID 134653583
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
CID 134655085
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
CID 134652863
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate (CID 134652257) is ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate is CCOC(=O)Cc1cc(O)c(CN)c(C#N)c1.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate?
The InChIKey is ZQACRBWWORAFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-17-12(16)5-8-3-9(6-13)10(7-14)11(15)4-8/h3-4,15H,2,5,7,14H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate?
ethyl 2-[4-(aminomethyl)-3-cyano-5-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-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate is sourced from PubChem (CID 134652257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).