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

C14H18N2O2 — CID 134652210

IUPACethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(CC)c1CN
InChIInChI=1S/C14H18N2O2/c1-3-12-11(8-15)6-5-10(13(12)9-16)7-14(17)18-4-2/h5-6H,3-4,7,9,16H2,1-2H3
InChIKeyQUUIMAJEPDAPKS-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.68
Rot. Bonds5

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

ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate (PubChem CID 134652210) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
PubChem CID134652210
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(CC)c1CN
InChIInChI=1S/C14H18N2O2/c1-3-12-11(8-15)6-5-10(13(12)9-16)7-14(17)18-4-2/h5-6H,3-4,7,9,16H2,1-2H3
InChIKeyQUUIMAJEPDAPKS-UHFFFAOYSA-N
XLogP1.68
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate (CID 134652210) is ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(CC)c1CN.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate?
The InChIKey is QUUIMAJEPDAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-12-11(8-15)6-5-10(13(12)9-16)7-14(17)18-4-2/h5-6H,3-4,7,9,16H2,1-2H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate?
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate has a molecular weight of 246.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate is sourced from PubChem (CID 134652210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).