methyl 2-[2-cyanoethyl(methyl)amino]benzoate

C12H14N2O2 — CID 60694305

IUPACmethyl 2-[2-cyanoethyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CCC#N
InChIInChI=1S/C12H14N2O2/c1-14(9-5-8-13)11-7-4-3-6-10(11)12(15)16-2/h3-4,6-7H,5,9H2,1-2H3
InChIKeyFMWRARFGIYKBHQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.82
Rot. Bonds4

About methyl 2-[2-cyanoethyl(methyl)amino]benzoate

methyl 2-[2-cyanoethyl(methyl)amino]benzoate (PubChem CID 60694305) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 2-[2-cyanoethyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-cyanoethyl(methyl)amino]benzoate
PubChem CID60694305
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 2-[2-cyanoethyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CCC#N
InChIInChI=1S/C12H14N2O2/c1-14(9-5-8-13)11-7-4-3-6-10(11)12(15)16-2/h3-4,6-7H,5,9H2,1-2H3
InChIKeyFMWRARFGIYKBHQ-UHFFFAOYSA-N
XLogP1.82
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-methyl-2-propanoylanilino)propanenitrile
CID 112677271
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 62626101
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
methyl 2-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzoate
CID 82899565
2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 159490005
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
methyl 2-[1-cyanopropyl(methyl)amino]benzoate
CID 62027309
3-(2-methoxycarbonyl-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79619521
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyanoethyl(methyl)amino]benzoate?
The IUPAC name of methyl 2-[2-cyanoethyl(methyl)amino]benzoate (CID 60694305) is methyl 2-[2-cyanoethyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 2-[2-cyanoethyl(methyl)amino]benzoate?
The canonical SMILES for methyl 2-[2-cyanoethyl(methyl)amino]benzoate is COC(=O)c1ccccc1N(C)CCC#N.
What is the InChIKey of methyl 2-[2-cyanoethyl(methyl)amino]benzoate?
The InChIKey is FMWRARFGIYKBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14(9-5-8-13)11-7-4-3-6-10(11)12(15)16-2/h3-4,6-7H,5,9H2,1-2H3.
What are the key properties of methyl 2-[2-cyanoethyl(methyl)amino]benzoate?
methyl 2-[2-cyanoethyl(methyl)amino]benzoate has a molecular weight of 218.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyanoethyl(methyl)amino]benzoate is sourced from PubChem (CID 60694305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).