propyl 3-amino-2-cyano-3-phenylprop-2-enoate

C13H14N2O2 — CID 141484853

IUPACpropyl 3-amino-2-cyano-3-phenylprop-2-enoate
SMILESCCCOC(=O)C(C#N)=C(N)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-8-17-13(16)11(9-14)12(15)10-6-4-3-5-7-10/h3-7H,2,8,15H2,1H3
InChIKeyAQMPVZHQPYLYMY-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.83
Rot. Bonds4

About propyl 3-amino-2-cyano-3-phenylprop-2-enoate

propyl 3-amino-2-cyano-3-phenylprop-2-enoate (PubChem CID 141484853) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is propyl 3-amino-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Namepropyl 3-amino-2-cyano-3-phenylprop-2-enoate
PubChem CID141484853
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namepropyl 3-amino-2-cyano-3-phenylprop-2-enoate
SMILESCCCOC(=O)C(C#N)=C(N)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-8-17-13(16)11(9-14)12(15)10-6-4-3-5-7-10/h3-7H,2,8,15H2,1H3
InChIKeyAQMPVZHQPYLYMY-UHFFFAOYSA-N
XLogP1.83
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 3-amino-2-cyano-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate
CID 170190483
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841
(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile
CID 11218830
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of propyl 3-amino-2-cyano-3-phenylprop-2-enoate (CID 141484853) is propyl 3-amino-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for propyl 3-amino-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for propyl 3-amino-2-cyano-3-phenylprop-2-enoate is CCCOC(=O)C(C#N)=C(N)c1ccccc1.
What is the InChIKey of propyl 3-amino-2-cyano-3-phenylprop-2-enoate?
The InChIKey is AQMPVZHQPYLYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-8-17-13(16)11(9-14)12(15)10-6-4-3-5-7-10/h3-7H,2,8,15H2,1H3.
What are the key properties of propyl 3-amino-2-cyano-3-phenylprop-2-enoate?
propyl 3-amino-2-cyano-3-phenylprop-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 141484853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).