methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate

C12H14N2O2 — CID 134613829

IUPACmethyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
SMILESCCc1c(CN)ccc(C#N)c1C(=O)OC
InChIInChI=1S/C12H14N2O2/c1-3-10-8(6-13)4-5-9(7-14)11(10)12(15)16-2/h4-5H,3,6,13H2,1-2H3
InChIKeyGYTCITOGUYLLNE-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.37
Rot. Bonds3

About methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate

methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate (PubChem CID 134613829) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
PubChem CID134613829
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
SMILESCCc1c(CN)ccc(C#N)c1C(=O)OC
InChIInChI=1S/C12H14N2O2/c1-3-10-8(6-13)4-5-9(7-14)11(10)12(15)16-2/h4-5H,3,6,13H2,1-2H3
InChIKeyGYTCITOGUYLLNE-UHFFFAOYSA-N
XLogP1.37
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate
CID 134634862
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
CID 131470650
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
methyl 2-cyano-3-ethyl-6-hydroxybenzoate
CID 131598909

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate?
The IUPAC name of methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate (CID 134613829) is methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate?
The canonical SMILES for methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate is CCc1c(CN)ccc(C#N)c1C(=O)OC.
What is the InChIKey of methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate?
The InChIKey is GYTCITOGUYLLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-10-8(6-13)4-5-9(7-14)11(10)12(15)16-2/h4-5H,3,6,13H2,1-2H3.
What are the key properties of methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate?
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate has a molecular weight of 218.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate is sourced from PubChem (CID 134613829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).