(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile

C21H16N2 — CID 21439549

IUPAC(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16N2/c22-17-7-8-18-13-15-21(16-14-18)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16H/b8-7+
InChIKeyLMCBSDUNSKMNTO-BQYQJAHWSA-N
MW296.37 g/mol
LogP5.69
Rot. Bonds4

About (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile

(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile (PubChem CID 21439549) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
PubChem CID21439549
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Name(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16N2/c22-17-7-8-18-13-15-21(16-14-18)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16H/b8-7+
InChIKeyLMCBSDUNSKMNTO-BQYQJAHWSA-N
XLogP5.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
(E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 20717137
1-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-N-[4-[(E)-2-phenylethenyl]phenyl]-4-N-[4-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 22983495
1-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-N-[4-(2-phenylethenyl)phenyl]-4-N-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 59048165
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-4-[(E)-2-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]ethenyl]aniline
CID 59533083
N-phenyl-N-(4-phenylphenyl)-4-[(E)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]aniline
CID 58715854
4-[(E)-2-(4-chlorophenyl)ethenyl]-N,N-diphenylaniline
CID 20650306
4-[2-(4-ethenylphenyl)ethenyl]-N-[4-[2-(4-ethenylphenyl)ethenyl]phenyl]-N-phenylaniline
CID 142673851

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile (CID 21439549) is (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile is N#C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile?
The InChIKey is LMCBSDUNSKMNTO-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H16N2/c22-17-7-8-18-13-15-21(16-14-18)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16H/b8-7+.
What are the key properties of (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile?
(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile has a molecular weight of 296.37 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 21439549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).