3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile

C25H26N2 — CID 139836220

IUPAC3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H26N2/c1-18(2)21-8-12-23(13-9-21)27(25-7-5-6-20(16-25)17-26)24-14-10-22(11-15-24)19(3)4/h5-16,18-19H,1-4H3
InChIKeyPWAIRITXNSVJBE-UHFFFAOYSA-N
MW354.50 g/mol
LogP7.27
Rot. Bonds5

About 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile

3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile (PubChem CID 139836220) has the molecular formula C25H26N2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile.

Molecular Properties

Compound Name3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile
PubChem CID139836220
Molecular FormulaC25H26N2
Molecular Weight354.50 g/mol
Exact Mass354.21
IUPAC Name3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H26N2/c1-18(2)21-8-12-23(13-9-21)27(25-7-5-6-20(16-25)17-26)24-14-10-22(11-15-24)19(3)4/h5-16,18-19H,1-4H3
InChIKeyPWAIRITXNSVJBE-UHFFFAOYSA-N
XLogP7.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 158146375
3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile
CID 70805216
3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 59431954
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
CID 158019618
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
3-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;1-N-methyl-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158097800
4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
CID 88561154
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
2-(3-cyano-N-methylanilino)-N,N-diethylpropanamide
CID 62982606
3-[bis(trimethylsilyl)amino]benzonitrile
CID 66602819

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile?
The IUPAC name of 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile (CID 139836220) is 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile.
What is the SMILES notation for 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile?
The canonical SMILES for 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile is CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile?
The InChIKey is PWAIRITXNSVJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2/c1-18(2)21-8-12-23(13-9-21)27(25-7-5-6-20(16-25)17-26)24-14-10-22(11-15-24)19(3)4/h5-16,18-19H,1-4H3.
What are the key properties of 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile?
3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile has a molecular weight of 354.50 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile is sourced from PubChem (CID 139836220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).