4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride

C98H92Cl5N21O6S3 — CID 163547219

About 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride

4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride (PubChem CID 163547219) has the molecular formula C98H92Cl5N21O6S3 and a molecular weight of 1933.42 g/mol. Its IUPAC name is 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride.

Molecular Properties

• Compound Name: 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride
• PubChem CID: 163547219
• Molecular Formula: C98H92Cl5N21O6S3
• Molecular Weight: 1933.42 g/mol
• Exact Mass: 1929.51
• IUPAC Name: 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1CS(C)(=O)=O.Cc1cc(/C=C/C#N)cc(C)c1N.Cc1cc(/C=C/C#N)cc(C)c1N(c1ccnc(Cc2ccc(C#N)cc2)n1)S(C)(=O)=O.Cc1cc(/C=C/C#N)cc(C)c1N(c1ccnc(Cl)n1)S(C)(=O)=O.Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Cc2ccc(C#N)cc2)n1.Cl.Cl.Clc1ccnc(Cl)n1.N#Cc1ccc(N)cc1
• InChI: InChI=1S/C24H21N5O2S.C23H19N5.C16H15ClN4O2S.C13H15NO2S.C11H12N2.C7H6N2.C4H2Cl2N2.2ClH/c1-17-13-21(5-4-11-25)14-18(2)24(17)29(32(3,30)31)23-10-12-27-22(28-23)15-19-6-8-20(16-26)9-7-19;1-16-12-20(4-3-10-24)13-17(2)23(16)28-21-9-11-26-22(27-21)14-18-5-7-19(15-25)8-6-18;1-11-9-13(5-4-7-18)10-12(2)15(11)21(24(3,22)23)14-6-8-19-16(17)20-14;1-10-7-12(5-4-6-14)8-11(2)13(10)9-17(3,15)16;1-8-6-10(4-3-5-12)7-9(2)11(8)13;8-5-6-1-3-7(9)4-2-6;5-3-1-2-7-4(6)8-3;;/h4-10,12-14H,15H2,1-3H3;3-9,11-13H,14H2,1-2H3,(H,26,27,28);4-6,8-10H,1-3H3;4-5,7-8H,9H2,1-3H3;3-4,6-7H,13H2,1-2H3;1-4H,9H2;1-2H;2*1H/b5-4+;4-3+;2*5-4+;4-3+
• InChIKey: HWHXLGGITRMFJQ-ZFNKOIHDSA-N
• XLogP: 20.98
• TPSA: 466.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.42
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride?

The IUPAC name of 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride (CID 163547219) is 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride.

What is the SMILES notation for 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride?

The canonical SMILES for 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride is Cc1cc(/C=C/C#N)cc(C)c1CS(C)(=O)=O.Cc1cc(/C=C/C#N)cc(C)c1N.Cc1cc(/C=C/C#N)cc(C)c1N(c1ccnc(Cc2ccc(C#N)cc2)n1)S(C)(=O)=O.Cc1cc(/C=C/C#N)cc(C)c1N(c1ccnc(Cl)n1)S(C)(=O)=O.Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Cc2ccc(C#N)cc2)n1.Cl.Cl.Clc1ccnc(Cl)n1.N#Cc1ccc(N)cc1.

What is the InChIKey of 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride?

The InChIKey is HWHXLGGITRMFJQ-ZFNKOIHDSA-N. The full InChI is InChI=1S/C24H21N5O2S.C23H19N5.C16H15ClN4O2S.C13H15NO2S.C11H12N2.C7H6N2.C4H2Cl2N2.2ClH/c1-17-13-21(5-4-11-25)14-18(2)24(17)29(32(3,30)31)23-10-12-27-22(28-23)15-19-6-8-20(16-26)9-7-19;1-16-12-20(4-3-10-24)13-17(2)23(16)28-21-9-11-26-22(27-21)14-18-5-7-19(15-25)8-6-18;1-11-9-13(5-4-7-18)10-12(2)15(11)21(24(3,22)23)14-6-8-19-16(17)20-14;1-10-7-12(5-4-6-14)8-11(2)13(10)9-17(3,15)16;1-8-6-10(4-3-5-12)7-9(2)11(8)13;8-5-6-1-3-7(9)4-2-6;5-3-1-2-7-4(6)8-3;;/h4-10,12-14H,15H2,1-3H3;3-9,11-13H,14H2,1-2H3,(H,26,27,28);4-6,8-10H,1-3H3;4-5,7-8H,9H2,1-3H3;3-4,6-7H,13H2,1-2H3;1-4H,9H2;1-2H;2*1H/b5-4+;4-3+;2*5-4+;4-3+;;;;.

What are the key properties of 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride?

4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride has a molecular weight of 1933.42 g/mol, XLogP of 20.98, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]methanesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]methanesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-(methylsulfonylmethyl)phenyl]prop-2-enenitrile;dihydrochloride is sourced from PubChem (CID 163547219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).