ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate

C13H16N2O2 — CID 112500735

IUPACethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
SMILESCCOC(=O)CNC(C#N)c1ccccc1C
InChIInChI=1S/C13H16N2O2/c1-3-17-13(16)9-15-12(8-14)11-7-5-4-6-10(11)2/h4-7,12,15H,3,9H2,1-2H3
InChIKeyNZIFFXGWUOHCPJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate

ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate (PubChem CID 112500735) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
PubChem CID112500735
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
SMILESCCOC(=O)CNC(C#N)c1ccccc1C
InChIInChI=1S/C13H16N2O2/c1-3-17-13(16)9-15-12(8-14)11-7-5-4-6-10(11)2/h4-7,12,15H,3,9H2,1-2H3
InChIKeyNZIFFXGWUOHCPJ-UHFFFAOYSA-N
XLogP1.71
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
CID 112500750
3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid
CID 84817498
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate
CID 112500791
(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide
CID 95172187
2-(benzylamino)-2-(2-methylphenyl)acetonitrile
CID 10490003
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
ethyl 2-(1-phenylpropylamino)acetate
CID 60811471
ethyl 2-[1-(2-ethoxyphenyl)ethylamino]acetate
CID 60812252
2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
CID 84816458
2-[(4-fluorophenyl)methylamino]-2-(2-methylphenyl)acetonitrile
CID 82019693
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate (CID 112500735) is ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate is CCOC(=O)CNC(C#N)c1ccccc1C.
What is the InChIKey of ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate?
The InChIKey is NZIFFXGWUOHCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-17-13(16)9-15-12(8-14)11-7-5-4-6-10(11)2/h4-7,12,15H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate?
ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate has a molecular weight of 232.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate is sourced from PubChem (CID 112500735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).