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

C13H16N2O2 — CID 134652320

IUPACethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)c(CN)cc1C#N
InChIInChI=1S/C13H16N2O2/c1-3-17-13(16)6-10-4-9(2)11(7-14)5-12(10)8-15/h4-5H,3,6-7,14H2,1-2H3
InChIKeyUQZBHJKVHIUBRL-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.43
Rot. Bonds4

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

ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate (PubChem CID 134652320) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
PubChem CID134652320
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)c(CN)cc1C#N
InChIInChI=1S/C13H16N2O2/c1-3-17-13(16)6-10-4-9(2)11(7-14)5-12(10)8-15/h4-5H,3,6-7,14H2,1-2H3
InChIKeyUQZBHJKVHIUBRL-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-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(5-cyano-2-methyl-4-sulfanylphenyl)acetate
CID 134614236
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate (CID 134652320) is ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate is CCOC(=O)Cc1cc(C)c(CN)cc1C#N.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate?
The InChIKey is UQZBHJKVHIUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-17-13(16)6-10-4-9(2)11(7-14)5-12(10)8-15/h4-5H,3,6-7,14H2,1-2H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate?
ethyl 2-[4-(aminomethyl)-2-cyano-5-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-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate is sourced from PubChem (CID 134652320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).