2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate

C13H14N2O3 — CID 67400011

IUPAC2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)COc1cccc(N)c1C#N
InChIInChI=1S/C13H14N2O3/c1-9(7-17-10(2)16)8-18-13-5-3-4-12(15)11(13)6-14/h3-5H,1,7-8,15H2,2H3
InChIKeyOWDNYXWIBBPYOC-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.64
Rot. Bonds5

About 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate

2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate (PubChem CID 67400011) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate
PubChem CID67400011
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)COc1cccc(N)c1C#N
InChIInChI=1S/C13H14N2O3/c1-9(7-17-10(2)16)8-18-13-5-3-4-12(15)11(13)6-14/h3-5H,1,7-8,15H2,2H3
InChIKeyOWDNYXWIBBPYOC-UHFFFAOYSA-N
XLogP1.64
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate
CID 66746462
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propylpropanamide
CID 46833662
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064
2-amino-6-[(2R)-2-aminopropoxy]benzonitrile
CID 66746385
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-propan-2-ylpropanamide;3-hydroxy-2,2-dimethyl-N-propan-2-ylpropanamide
CID 158310989
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide
CID 66746036
2-amino-6-[(2R)-2-aminobutoxy]benzonitrile
CID 69055287
4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
CID 66746354
2-(2-aminophenoxy)-N-(2-cyano-3-methylphenyl)acetamide
CID 107802424
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate?
The IUPAC name of 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate (CID 67400011) is 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate?
The canonical SMILES for 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate is C=C(COC(C)=O)COc1cccc(N)c1C#N.
What is the InChIKey of 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate?
The InChIKey is OWDNYXWIBBPYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(7-17-10(2)16)8-18-13-5-3-4-12(15)11(13)6-14/h3-5H,1,7-8,15H2,2H3.
What are the key properties of 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate?
2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate has a molecular weight of 246.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-cyanophenoxy)methyl]prop-2-enyl acetate is sourced from PubChem (CID 67400011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).