methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate

C12H14N2O2 — CID 134635184

IUPACmethyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(CN)c(C#N)c1C
InChIInChI=1S/C12H14N2O2/c1-8-9(5-12(15)16-2)3-4-10(6-13)11(8)7-14/h3-4H,5-6,13H2,1-2H3
InChIKeyVUJGJJHNAKKAJD-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.04
Rot. Bonds3

About methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate

methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate (PubChem CID 134635184) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
PubChem CID134635184
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(CN)c(C#N)c1C
InChIInChI=1S/C12H14N2O2/c1-8-9(5-12(15)16-2)3-4-10(6-13)11(8)7-14/h3-4H,5-6,13H2,1-2H3
InChIKeyVUJGJJHNAKKAJD-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(aminomethyl)-3-cyano-2-methoxyphenyl]acetate
CID 134640541
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635169
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-(4-cyano-3-methoxy-2-methylphenyl)acetate
CID 77230692
methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134658118
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate (CID 134635184) is methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate is COC(=O)Cc1ccc(CN)c(C#N)c1C.
What is the InChIKey of methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate?
The InChIKey is VUJGJJHNAKKAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8-9(5-12(15)16-2)3-4-10(6-13)11(8)7-14/h3-4H,5-6,13H2,1-2H3.
What are the key properties of methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate?
methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate has a molecular weight of 218.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate is sourced from PubChem (CID 134635184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).