2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile

C17H17ClN2 — CID 60987654

IUPAC2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile
SMILESCC(C#N)(CCc1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2/c1-17(13-19,12-11-14-5-3-2-4-6-14)20-16-9-7-15(18)8-10-16/h2-10,20H,11-12H2,1H3
InChIKeyZOYUKMIPNUUMKR-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.67
Rot. Bonds5

About 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile

2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile (PubChem CID 60987654) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile
PubChem CID60987654
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile
SMILESCC(C#N)(CCc1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2/c1-17(13-19,12-11-14-5-3-2-4-6-14)20-16-9-7-15(18)8-10-16/h2-10,20H,11-12H2,1H3
InChIKeyZOYUKMIPNUUMKR-UHFFFAOYSA-N
XLogP4.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile?
The IUPAC name of 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile (CID 60987654) is 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile.
What is the SMILES notation for 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile?
The canonical SMILES for 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile is CC(C#N)(CCc1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile?
The InChIKey is ZOYUKMIPNUUMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-17(13-19,12-11-14-5-3-2-4-6-14)20-16-9-7-15(18)8-10-16/h2-10,20H,11-12H2,1H3.
What are the key properties of 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile?
2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile has a molecular weight of 284.79 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile is sourced from PubChem (CID 60987654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).