(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile

C16H13BrN2 — CID 10990618

IUPAC(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile
SMILESN#CC(/C=C/c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2/c17-14-7-10-15(11-8-14)19-16(12-18)9-6-13-4-2-1-3-5-13/h1-11,16,19H/b9-6+
InChIKeyKZFTYPZVCLSNAY-RMKNXTFCSA-N
MW313.20 g/mol
LogP4.47
Rot. Bonds4

About (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile

(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile (PubChem CID 10990618) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile
PubChem CID10990618
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile
SMILESN#CC(/C=C/c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2/c17-14-7-10-15(11-8-14)19-16(12-18)9-6-13-4-2-1-3-5-13/h1-11,16,19H/b9-6+
InChIKeyKZFTYPZVCLSNAY-RMKNXTFCSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline
CID 150387945
butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate
CID 71384111
1-bromo-4-[(E)-3,3-diphenylprop-1-enyl]benzene
CID 132851009
2-[(4-bromoanilino)-cyanomethyl]benzonitrile
CID 107936305
2-(4-bromoanilino)-3,3-dimethylbutanenitrile
CID 61326619
2-(dimethylamino)-4-phenylbut-3-enenitrile
CID 73110319
1-bromo-4-(3-phenylbut-1-enyl)benzene
CID 162347455
triphenyl-[(E)-2-phenylethenyl]phosphanium
CID 6332815
(E)-2-cyclopropyl-4-phenylbut-3-enenitrile
CID 102130816
1-bromo-4-[(Z)-3-[(Z)-3-(4-bromophenyl)-1-phenylprop-2-enyl]sulfanyl-3-phenylprop-1-enyl]benzene
CID 86588944
2-[(Z)-3-phenylprop-2-enyl]propanedinitrile
CID 121008435
4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid
CID 67161057

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile?
The IUPAC name of (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile (CID 10990618) is (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile.
What is the SMILES notation for (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile?
The canonical SMILES for (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile is N#CC(/C=C/c1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile?
The InChIKey is KZFTYPZVCLSNAY-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13BrN2/c17-14-7-10-15(11-8-14)19-16(12-18)9-6-13-4-2-1-3-5-13/h1-11,16,19H/b9-6+.
What are the key properties of (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile?
(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile has a molecular weight of 313.20 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile is sourced from PubChem (CID 10990618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).