(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide

C12H13N3O — CID 115342781

IUPAC(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
SMILESN#CCCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C12H13N3O/c13-8-1-9-15-12(16)7-4-10-2-5-11(14)6-3-10/h2-7H,1,9,14H2,(H,15,16)/b7-4+
InChIKeyOKJLPHLOENJPAK-QPJJXVBHSA-N
MW215.26 g/mol
LogP1.31
Rot. Bonds4

About (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide (PubChem CID 115342781) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
PubChem CID115342781
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
SMILESN#CCCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C12H13N3O/c13-8-1-9-15-12(16)7-4-10-2-5-11(14)6-3-10/h2-7H,1,9,14H2,(H,15,16)/b7-4+
InChIKeyOKJLPHLOENJPAK-QPJJXVBHSA-N
XLogP1.31
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
(E)-3-(4-aminophenyl)-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 106336595
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide
CID 106427363
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
(E)-3-(4-aminophenyl)-N-[2-(3-methylphenyl)ethyl]prop-2-enamide
CID 115343949
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
(E)-3-(4-aminophenyl)-N-(2-cyclohexyloxyethyl)prop-2-enamide
CID 115344193

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide (CID 115342781) is (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide is N#CCCNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide?
The InChIKey is OKJLPHLOENJPAK-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13N3O/c13-8-1-9-15-12(16)7-4-10-2-5-11(14)6-3-10/h2-7H,1,9,14H2,(H,15,16)/b7-4+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide has a molecular weight of 215.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide is sourced from PubChem (CID 115342781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).