2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide

C12H13N3O — CID 19619

IUPAC2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCN(C)c1ccc(C=C(C#N)C(N)=O)cc1
InChIInChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-7H,1-2H3,(H2,14,16)
InChIKeyTVPUSDGUXXMGMH-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.14
Rot. Bonds3

About 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide

2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 19619) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
PubChem CID19619
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCN(C)c1ccc(C=C(C#N)C(N)=O)cc1
InChIInChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-7H,1-2H3,(H2,14,16)
InChIKeyTVPUSDGUXXMGMH-UHFFFAOYSA-N
XLogP1.14
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Teriflunomide
CID 54684141
2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide
CID 54677977
4-(Dimethylamino)cinnamaldehyde
CID 5284506
N-(4-Methylphenyl)maleimide
CID 15399
4-Acetamidophenylacetonitrile
CID 289748
p-(Dimethylamino)cinnamonitrile
CID 5374281
N-(4-cyanophenyl)acetamide
CID 37256
trans,trans-Bis[4-(dimethylamino)benzylidene]acetone
CID 785543
(2E)-2-cyano-3-(4-(dimethylamino)phenyl)prop-2-enoic acid
CID 1550166
Cinnamamide, alpha-cyano-p-(dimethylamino)-
CID 5702492
N-(4-(2,2-Dicyanoethenyl)phenyl)acetamide
CID 33296
2-(4-(Dimethylamino)benzylidene)malononitrile
CID 137736

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide (CID 19619) is 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide is CN(C)c1ccc(C=C(C#N)C(N)=O)cc1.
What is the InChIKey of 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The InChIKey is TVPUSDGUXXMGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-7H,1-2H3,(H2,14,16).
What are the key properties of 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide?
2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 215.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 19619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).