methyl 4-[2-cyanoethyl(methyl)amino]benzoate

C12H14N2O2 — CID 117029429

IUPACmethyl 4-[2-cyanoethyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C12H14N2O2/c1-14(9-3-8-13)11-6-4-10(5-7-11)12(15)16-2/h4-7H,3,9H2,1-2H3
InChIKeyGYYOXWUFLQHQCI-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.82
Rot. Bonds4

About methyl 4-[2-cyanoethyl(methyl)amino]benzoate

methyl 4-[2-cyanoethyl(methyl)amino]benzoate (PubChem CID 117029429) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 4-[2-cyanoethyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-cyanoethyl(methyl)amino]benzoate
PubChem CID117029429
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 4-[2-cyanoethyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C12H14N2O2/c1-14(9-3-8-13)11-6-4-10(5-7-11)12(15)16-2/h4-7H,3,9H2,1-2H3
InChIKeyGYYOXWUFLQHQCI-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

methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 2-[2-cyanoethyl(methyl)amino]benzoate
CID 60694305
methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride
CID 54606147
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550
N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide
CID 170831332
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
CID 47092177

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyanoethyl(methyl)amino]benzoate?
The IUPAC name of methyl 4-[2-cyanoethyl(methyl)amino]benzoate (CID 117029429) is methyl 4-[2-cyanoethyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 4-[2-cyanoethyl(methyl)amino]benzoate?
The canonical SMILES for methyl 4-[2-cyanoethyl(methyl)amino]benzoate is COC(=O)c1ccc(N(C)CCC#N)cc1.
What is the InChIKey of methyl 4-[2-cyanoethyl(methyl)amino]benzoate?
The InChIKey is GYYOXWUFLQHQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14(9-3-8-13)11-6-4-10(5-7-11)12(15)16-2/h4-7H,3,9H2,1-2H3.
What are the key properties of methyl 4-[2-cyanoethyl(methyl)amino]benzoate?
methyl 4-[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 4-[2-cyanoethyl(methyl)amino]benzoate is sourced from PubChem (CID 117029429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).