methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate

C13H14N2O3 — CID 174401591

IUPACmethyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C#N)cc1OCCN
InChIInChI=1S/C13H14N2O3/c1-17-13(16)5-4-11-3-2-10(9-15)8-12(11)18-7-6-14/h2-5,8H,6-7,14H2,1H3
InChIKeyTVVCNNIIZXRKQD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.08
Rot. Bonds5

About methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate

methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate (PubChem CID 174401591) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate
PubChem CID174401591
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C#N)cc1OCCN
InChIInChI=1S/C13H14N2O3/c1-17-13(16)5-4-11-3-2-10(9-15)8-12(11)18-7-6-14/h2-5,8H,6-7,14H2,1H3
InChIKeyTVVCNNIIZXRKQD-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 23076856
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
3-(4-cyano-2-methoxyphenyl)prop-2-enamide
CID 169482899
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
CID 20596318
3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile
CID 172559228
ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate
CID 11059383
tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate
CID 22645206
benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate
CID 91353916
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate (CID 174401591) is methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C#N)cc1OCCN.
What is the InChIKey of methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate?
The InChIKey is TVVCNNIIZXRKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-13(16)5-4-11-3-2-10(9-15)8-12(11)18-7-6-14/h2-5,8H,6-7,14H2,1H3.
What are the key properties of methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate?
methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate has a molecular weight of 246.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate is sourced from PubChem (CID 174401591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).