4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile

C25H24Cl2N2 — CID 123780810

IUPAC4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile
SMILESCC(C)(Cl)c1ccc(N(c2ccc(C#N)cc2)c2ccc(C(C)(C)Cl)cc2)cc1
InChIInChI=1S/C25H24Cl2N2/c1-24(2,26)19-7-13-22(14-8-19)29(21-11-5-18(17-28)6-12-21)23-15-9-20(10-16-23)25(3,4)27/h5-16H,1-4H3
InChIKeyLYISVNOZMDLPNO-UHFFFAOYSA-N
MW423.39 g/mol
LogP7.98
Rot. Bonds5

About 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile

4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile (PubChem CID 123780810) has the molecular formula C25H24Cl2N2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile
PubChem CID123780810
Molecular FormulaC25H24Cl2N2
Molecular Weight423.39 g/mol
Exact Mass422.13
IUPAC Name4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile
SMILESCC(C)(Cl)c1ccc(N(c2ccc(C#N)cc2)c2ccc(C(C)(C)Cl)cc2)cc1
InChIInChI=1S/C25H24Cl2N2/c1-24(2,26)19-7-13-22(14-8-19)29(21-11-5-18(17-28)6-12-21)23-15-9-20(10-16-23)25(3,4)27/h5-16H,1-4H3
InChIKeyLYISVNOZMDLPNO-UHFFFAOYSA-N
XLogP7.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile 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-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
4-[ethyl(prop-2-enyl)amino]benzonitrile
CID 78958833
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
4-(4-tert-butyl-N-[6-(N-(4-tert-butylphenyl)-4-cyanoanilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
CID 174040199
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile?
The IUPAC name of 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile (CID 123780810) is 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile.
What is the SMILES notation for 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile?
The canonical SMILES for 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile is CC(C)(Cl)c1ccc(N(c2ccc(C#N)cc2)c2ccc(C(C)(C)Cl)cc2)cc1.
What is the InChIKey of 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile?
The InChIKey is LYISVNOZMDLPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2/c1-24(2,26)19-7-13-22(14-8-19)29(21-11-5-18(17-28)6-12-21)23-15-9-20(10-16-23)25(3,4)27/h5-16H,1-4H3.
What are the key properties of 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile?
4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile has a molecular weight of 423.39 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile is sourced from PubChem (CID 123780810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).