4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile

C22H21N3 — CID 71449409

IUPAC4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile
SMILESCc1cc(C)c(Nc2cccc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIInChI=1S/C22H21N3/c1-15-11-16(2)22(17(3)12-15)25-21-6-4-5-20(13-21)24-19-9-7-18(14-23)8-10-19/h4-13,24-25H,1-3H3
InChIKeyCIEZCYAEPDOVOB-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.97
Rot. Bonds4

About 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile

4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile (PubChem CID 71449409) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile
PubChem CID71449409
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC Name4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile
SMILESCc1cc(C)c(Nc2cccc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIInChI=1S/C22H21N3/c1-15-11-16(2)22(17(3)12-15)25-21-6-4-5-20(13-21)24-19-9-7-18(14-23)8-10-19/h4-13,24-25H,1-3H3
InChIKeyCIEZCYAEPDOVOB-UHFFFAOYSA-N
XLogP5.97
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,6'-Methylenebis(1,2-dihydro-2,2,4-trimethylquinoline)
CID 99342
6-(3-Cyano-5-fluorophenyl)-1,2-dihydro-2,2,4-trimethylquinoline
CID 9839013
LG-120753
CID 9925534
2-(Benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile
CID 11601955
4-[5-[4-[(E)-2-cyanovinyl]-2-methyl-anilino]-2-fluoro-anilino]benzonitrile
CID 75203726
1,4-Benzenediamine, N1,N4-bis(2-methylphenyl)-
CID 84756
2-Methyl-5H-dibenz(b,f)azepine
CID 12498159
1,4-Benzenediamine, N-(2-methylphenyl)-N'-phenyl-
CID 3015360
N-{3-[Benzyl-(3-cyano-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 44310641
4-[5-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]-2-fluoro-anilino]benzonitrile
CID 75203727
4-[5-[4-[(E)-2-cyanovinyl]-2-fluoro-6-methyl-anilino]-2-fluoro-anilino]benzonitrile
CID 75203728
Ethenetricarbonitrile, [4-(phenylamino)phenyl]-
CID 770018

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile?
The IUPAC name of 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile (CID 71449409) is 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile.
What is the SMILES notation for 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile?
The canonical SMILES for 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile is Cc1cc(C)c(Nc2cccc(Nc3ccc(C#N)cc3)c2)c(C)c1.
What is the InChIKey of 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile?
The InChIKey is CIEZCYAEPDOVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3/c1-15-11-16(2)22(17(3)12-15)25-21-6-4-5-20(13-21)24-19-9-7-18(14-23)8-10-19/h4-13,24-25H,1-3H3.
What are the key properties of 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile?
4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4,6-trimethylanilino)anilino]benzonitrile is sourced from PubChem (CID 71449409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).