methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate

C12H14N2O3 — CID 134640491

IUPACmethyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
SMILESCOC(=O)Cc1c(OC)ccc(C#N)c1CN
InChIInChI=1S/C12H14N2O3/c1-16-11-4-3-8(6-13)10(7-14)9(11)5-12(15)17-2/h3-4H,5,7,14H2,1-2H3
InChIKeyGNUOEKDJGTVHHS-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.74
Rot. Bonds4

About methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate

methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate (PubChem CID 134640491) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
PubChem CID134640491
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
SMILESCOC(=O)Cc1c(OC)ccc(C#N)c1CN
InChIInChI=1S/C12H14N2O3/c1-16-11-4-3-8(6-13)10(7-14)9(11)5-12(15)17-2/h3-4H,5,7,14H2,1-2H3
InChIKeyGNUOEKDJGTVHHS-UHFFFAOYSA-N
XLogP0.74
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile
CID 154659665
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 2-(2-bromo-6-cyano-3-fluorophenyl)acetate
CID 131256039
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate (CID 134640491) is methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate is COC(=O)Cc1c(OC)ccc(C#N)c1CN.
What is the InChIKey of methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate?
The InChIKey is GNUOEKDJGTVHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-16-11-4-3-8(6-13)10(7-14)9(11)5-12(15)17-2/h3-4H,5,7,14H2,1-2H3.
What are the key properties of methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate?
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate has a molecular weight of 234.25 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate is sourced from PubChem (CID 134640491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).