2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile

C17H16N4 — CID 72651547

IUPAC2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile
SMILESC=NC(C#N)=C(C#N)C=CC=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H16N4/c1-20-17(13-19)15(12-18)7-5-4-6-14-8-10-16(11-9-14)21(2)3/h4-11H,1H2,2-3H3
InChIKeyNBGHEIGOUODZGC-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.32
Rot. Bonds5

About 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile

2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile (PubChem CID 72651547) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile
PubChem CID72651547
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile
SMILESC=NC(C#N)=C(C#N)C=CC=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H16N4/c1-20-17(13-19)15(12-18)7-5-4-6-14-8-10-16(11-9-14)21(2)3/h4-11H,1H2,2-3H3
InChIKeyNBGHEIGOUODZGC-UHFFFAOYSA-N
XLogP3.32
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548
4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 101097546
(2E,4E)-5-[4-(dimethylamino)phenyl]-N-hydroxypenta-2,4-dienamide
CID 11593830
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132247
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
CID 10017260
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile?
The IUPAC name of 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile (CID 72651547) is 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile.
What is the SMILES notation for 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile?
The canonical SMILES for 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile is C=NC(C#N)=C(C#N)C=CC=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile?
The InChIKey is NBGHEIGOUODZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-20-17(13-19)15(12-18)7-5-4-6-14-8-10-16(11-9-14)21(2)3/h4-11H,1H2,2-3H3.
What are the key properties of 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile?
2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile has a molecular weight of 276.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-3-(methylideneamino)but-2-enedinitrile is sourced from PubChem (CID 72651547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).