4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile

C17H16N2 — CID 76940292

IUPAC4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCC=Cc1ccccc1
InChIInChI=1S/C17H16N2/c1-14-9-10-16(13-18)12-17(14)19-11-5-8-15-6-3-2-4-7-15/h2-10,12,19H,11H2,1H3
InChIKeyJZBOLXJCCRGKOU-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.99
Rot. Bonds4

About 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile

4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile (PubChem CID 76940292) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile
PubChem CID76940292
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCC=Cc1ccccc1
InChIInChI=1S/C17H16N2/c1-14-9-10-16(13-18)12-17(14)19-11-5-8-15-6-3-2-4-7-15/h2-10,12,19H,11H2,1H3
InChIKeyJZBOLXJCCRGKOU-UHFFFAOYSA-N
XLogP3.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
CID 80548112
4-methyl-3-(4-phenylbutylamino)benzonitrile
CID 114333314
2,5-dichloro-4-methyl-N-[(E)-3-phenylprop-2-enyl]aniline
CID 104726942
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
3-chloro-4-methyl-N-(3-phenylprop-2-enyl)aniline
CID 73471536
3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile
CID 162361494
methyl (Z)-4-(5-cyano-2-methylanilino)-2-ethylbut-2-enoate
CID 103248486
3-(furan-2-ylmethylamino)-4-methylbenzonitrile
CID 62103900
2-N-[(E)-3-phenylprop-2-enyl]benzene-1,2-diamine
CID 6508892
2-iodo-N-(3-phenylprop-2-enyl)aniline
CID 78944181

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile (CID 76940292) is 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile is Cc1ccc(C#N)cc1NCC=Cc1ccccc1.
What is the InChIKey of 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile?
The InChIKey is JZBOLXJCCRGKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-14-9-10-16(13-18)12-17(14)19-11-5-8-15-6-3-2-4-7-15/h2-10,12,19H,11H2,1H3.
What are the key properties of 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile?
4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile is sourced from PubChem (CID 76940292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).