propan-2-yl 2-(4-cyano-N-methylanilino)acetate

C13H16N2O2 — CID 62971958

IUPACpropan-2-yl 2-(4-cyano-N-methylanilino)acetate
SMILESCC(C)OC(=O)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-10(2)17-13(16)9-15(3)12-6-4-11(8-14)5-7-12/h4-7,10H,9H2,1-3H3
InChIKeyYFHUKNPDWOOPIE-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.95
Rot. Bonds4

About propan-2-yl 2-(4-cyano-N-methylanilino)acetate

propan-2-yl 2-(4-cyano-N-methylanilino)acetate (PubChem CID 62971958) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is propan-2-yl 2-(4-cyano-N-methylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-cyano-N-methylanilino)acetate
PubChem CID62971958
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namepropan-2-yl 2-(4-cyano-N-methylanilino)acetate
SMILESCC(C)OC(=O)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-10(2)17-13(16)9-15(3)12-6-4-11(8-14)5-7-12/h4-7,10H,9H2,1-3H3
InChIKeyYFHUKNPDWOOPIE-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
CID 62980813
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
N-tert-butyl-2-(4-cyano-N-methylanilino)acetamide
CID 60724445
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
2-amino-3-(4-cyano-N-methylanilino)propanoic acid
CID 65475959
methyl 4-(4-cyano-N-methylanilino)-2-methylbut-2-enoate
CID 77074180
4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
CID 103070435
4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982058

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-cyano-N-methylanilino)acetate?
The IUPAC name of propan-2-yl 2-(4-cyano-N-methylanilino)acetate (CID 62971958) is propan-2-yl 2-(4-cyano-N-methylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(4-cyano-N-methylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(4-cyano-N-methylanilino)acetate is CC(C)OC(=O)CN(C)c1ccc(C#N)cc1.
What is the InChIKey of propan-2-yl 2-(4-cyano-N-methylanilino)acetate?
The InChIKey is YFHUKNPDWOOPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(2)17-13(16)9-15(3)12-6-4-11(8-14)5-7-12/h4-7,10H,9H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-cyano-N-methylanilino)acetate?
propan-2-yl 2-(4-cyano-N-methylanilino)acetate has a molecular weight of 232.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-cyano-N-methylanilino)acetate is sourced from PubChem (CID 62971958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).