3-anilino-2-phenylbut-2-enenitrile

C16H14N2 — CID 134837967

IUPAC3-anilino-2-phenylbut-2-enenitrile
SMILESCC(Nc1ccccc1)=C(C#N)c1ccccc1
InChIInChI=1S/C16H14N2/c1-13(18-15-10-6-3-7-11-15)16(12-17)14-8-4-2-5-9-14/h2-11,18H,1H3
InChIKeyJWUFJAHLQGQOGF-UHFFFAOYSA-N
MW234.30 g/mol
LogP4.05
Rot. Bonds3

About 3-anilino-2-phenylbut-2-enenitrile

3-anilino-2-phenylbut-2-enenitrile (PubChem CID 134837967) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-anilino-2-phenylbut-2-enenitrile.

Molecular Properties

Compound Name3-anilino-2-phenylbut-2-enenitrile
PubChem CID134837967
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name3-anilino-2-phenylbut-2-enenitrile
SMILESCC(Nc1ccccc1)=C(C#N)c1ccccc1
InChIInChI=1S/C16H14N2/c1-13(18-15-10-6-3-7-11-15)16(12-17)14-8-4-2-5-9-14/h2-11,18H,1H3
InChIKeyJWUFJAHLQGQOGF-UHFFFAOYSA-N
XLogP4.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-phenyl-3-(propylamino)but-2-enenitrile
CID 56652832
(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile
CID 156877203
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
2-[anilino(sulfanyl)methylidene]propanedinitrile
CID 2755556
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
2-tert-butyl-3-phenylbut-2-enedinitrile
CID 71319923
(Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile
CID 177497506
(E)-3-phenacyloxy-2-phenylbut-2-enenitrile
CID 6393671
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
N-[(3E)-4-phenylpenta-1,3-dien-2-yl]aniline
CID 167145828
2-[2-(diphenyl-λ5-phosphanylidyne)-1-phenylethylidene]propanedinitrile
CID 174368817

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-phenylbut-2-enenitrile?
The IUPAC name of 3-anilino-2-phenylbut-2-enenitrile (CID 134837967) is 3-anilino-2-phenylbut-2-enenitrile.
What is the SMILES notation for 3-anilino-2-phenylbut-2-enenitrile?
The canonical SMILES for 3-anilino-2-phenylbut-2-enenitrile is CC(Nc1ccccc1)=C(C#N)c1ccccc1.
What is the InChIKey of 3-anilino-2-phenylbut-2-enenitrile?
The InChIKey is JWUFJAHLQGQOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c1-13(18-15-10-6-3-7-11-15)16(12-17)14-8-4-2-5-9-14/h2-11,18H,1H3.
What are the key properties of 3-anilino-2-phenylbut-2-enenitrile?
3-anilino-2-phenylbut-2-enenitrile has a molecular weight of 234.30 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-phenylbut-2-enenitrile is sourced from PubChem (CID 134837967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).