methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate

C12H14N2O3 — CID 134640501

IUPACmethyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(CN)c(OC)cc1C#N
InChIInChI=1S/C12H14N2O3/c1-16-11-4-9(6-13)8(3-10(11)7-14)5-12(15)17-2/h3-4H,5,7,14H2,1-2H3
InChIKeyDBUICIJXAHHBDN-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.74
Rot. Bonds4

About methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate

methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate (PubChem CID 134640501) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
PubChem CID134640501
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(CN)c(OC)cc1C#N
InChIInChI=1S/C12H14N2O3/c1-16-11-4-9(6-13)8(3-10(11)7-14)5-12(15)17-2/h3-4H,5,7,14H2,1-2H3
InChIKeyDBUICIJXAHHBDN-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-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134640257
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate (CID 134640501) is methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate is COC(=O)Cc1cc(CN)c(OC)cc1C#N.
What is the InChIKey of methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate?
The InChIKey is DBUICIJXAHHBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-16-11-4-9(6-13)8(3-10(11)7-14)5-12(15)17-2/h3-4H,5,7,14H2,1-2H3.
What are the key properties of methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate?
methyl 2-[5-(aminomethyl)-2-cyano-4-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-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate is sourced from PubChem (CID 134640501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).