2-cyano-3-[4-(dimethylamino)phenyl]propanamide

C12H15N3O — CID 3145868

IUPAC2-cyano-3-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(CC(C#N)C(N)=O)cc1
InChIInChI=1S/C12H15N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-6,10H,7H2,1-2H3,(H2,14,16)
InChIKeyXICDWOUMUDIQRF-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.92
Rot. Bonds4

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

2-cyano-3-[4-(dimethylamino)phenyl]propanamide (PubChem CID 3145868) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-cyano-3-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-cyano-3-[4-(dimethylamino)phenyl]propanamide
PubChem CID3145868
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-cyano-3-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(CC(C#N)C(N)=O)cc1
InChIInChI=1S/C12H15N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-6,10H,7H2,1-2H3,(H2,14,16)
InChIKeyXICDWOUMUDIQRF-UHFFFAOYSA-N
XLogP0.92
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(4-nitrophenyl)propanamide
CID 23829421
4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 112518509
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
(2S)-2-amino-5-[4-(dimethylamino)phenyl]pentanamide
CID 174576031
3-(4-chlorophenyl)-2-cyano-N,N-dimethylpropanamide
CID 82116808
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765
2-cyano-N,N-dimethyl-3-(4-propan-2-ylphenyl)propanamide
CID 82118131
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
4-amino-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 55154057
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
3-[4-(dimethylamino)phenyl]-N-hydroxy-2-methylpropanamide
CID 20684753
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of 2-cyano-3-[4-(dimethylamino)phenyl]propanamide (CID 3145868) is 2-cyano-3-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for 2-cyano-3-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for 2-cyano-3-[4-(dimethylamino)phenyl]propanamide is CN(C)c1ccc(CC(C#N)C(N)=O)cc1.
What is the InChIKey of 2-cyano-3-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is XICDWOUMUDIQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-6,10H,7H2,1-2H3,(H2,14,16).
What are the key properties of 2-cyano-3-[4-(dimethylamino)phenyl]propanamide?
2-cyano-3-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 217.27 g/mol, XLogP of 0.92, 4 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]propanamide is sourced from PubChem (CID 3145868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).