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

C12H14N2O2 — CID 134634845

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

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

methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate (PubChem CID 134634845) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
PubChem CID134634845
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(C#N)c(CN)c1C
InChIInChI=1S/C12H14N2O2/c1-8-9(5-12(15)16-2)3-4-10(6-13)11(8)7-14/h3-4H,5,7,14H2,1-2H3
InChIKeyZXTZGZUDAIHXTH-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-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
methyl 2-(4-cyano-3-methoxy-2-methylphenyl)acetate
CID 77230692
methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
CID 134635184
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
CID 118827501
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate (CID 134634845) is methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate is COC(=O)Cc1ccc(C#N)c(CN)c1C.
What is the InChIKey of methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate?
The InChIKey is ZXTZGZUDAIHXTH-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,5,7,14H2,1-2H3.
What are the key properties of methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate?
methyl 2-[3-(aminomethyl)-4-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-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate is sourced from PubChem (CID 134634845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).