2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile

C14H13N3 — CID 99722803

IUPAC2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile
SMILESCN(C)/C(=C/C=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H13N3/c1-17(2)14(9-8-12(10-15)11-16)13-6-4-3-5-7-13/h3-9H,1-2H3/b14-9+
InChIKeyPIRCYNWKBVKBKV-NTEUORMPSA-N
MW223.28 g/mol
LogP2.56
Rot. Bonds3

About 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile

2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile (PubChem CID 99722803) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile
PubChem CID99722803
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile
SMILESCN(C)/C(=C/C=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H13N3/c1-17(2)14(9-8-12(10-15)11-16)13-6-4-3-5-7-13/h3-9H,1-2H3/b14-9+
InChIKeyPIRCYNWKBVKBKV-NTEUORMPSA-N
XLogP2.56
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-cyano-5-(dimethylamino)-5-phenylpenta-2,4-dienamide
CID 99722458
N,N-dimethyl-1-phenylbut-1-en-1-amine
CID 154209474
N,N-dimethylethanamine;2-phenylprop-2-enenitrile
CID 21447873
2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
CID 575621
[(Z)-3-(dimethylamino)-3-phenylprop-2-enylidene]-methyloxidanium
CID 102209811
2-[[2-[[2-(dimethylamino)phenyl]diazenyl]phenyl]methylidene]propanedinitrile
CID 71342460
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
CID 54027283
1-methyl-1-[(1E)-1-phenylbuta-1,3-dienyl]hydrazine
CID 89298001
4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
CID 134569639
2-(dimethylamino)-4-phenylpent-2-enenitrile
CID 131855342
N-[2-(dimethylamino)-2-phenylethenoxy]aniline
CID 173353183

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile (CID 99722803) is 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile is CN(C)/C(=C/C=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile?
The InChIKey is PIRCYNWKBVKBKV-NTEUORMPSA-N. The full InChI is InChI=1S/C14H13N3/c1-17(2)14(9-8-12(10-15)11-16)13-6-4-3-5-7-13/h3-9H,1-2H3/b14-9+.
What are the key properties of 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile?
2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile has a molecular weight of 223.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 99722803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).