2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile

C17H17ClN2 — CID 60987657

IUPAC2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
SMILESCC(C)c1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2/c1-12(2)13-3-5-14(6-4-13)17(11-19)20-16-9-7-15(18)8-10-16/h3-10,12,17,20H,1-2H3
InChIKeyPWIXYGFFTPVUOU-UHFFFAOYSA-N
MW284.79 g/mol
LogP5.14
Rot. Bonds4

About 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile

2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile (PubChem CID 60987657) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
PubChem CID60987657
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
SMILESCC(C)c1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2/c1-12(2)13-3-5-14(6-4-13)17(11-19)20-16-9-7-15(18)8-10-16/h3-10,12,17,20H,1-2H3
InChIKeyPWIXYGFFTPVUOU-UHFFFAOYSA-N
XLogP5.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.79
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chloroanilino)-cyanomethyl]benzonitrile
CID 54886592
2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60987669
2-anilino-2-(4-propan-2-ylphenyl)acetonitrile
CID 54886538
2-(4-chloroanilino)-2-(4-ethylphenyl)acetonitrile
CID 54886237
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-(4-chloroanilino)-2-(3,5-dichlorophenyl)acetonitrile
CID 54886328
2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
CID 66480567
2-(4-chloroanilino)propanenitrile
CID 60987659
2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320
2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile
CID 90041010
4-chloro-N-propan-2-ylaniline;hydrochloride
CID 18349750

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile?
The IUPAC name of 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile (CID 60987657) is 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile?
The canonical SMILES for 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile is CC(C)c1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile?
The InChIKey is PWIXYGFFTPVUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-12(2)13-3-5-14(6-4-13)17(11-19)20-16-9-7-15(18)8-10-16/h3-10,12,17,20H,1-2H3.
What are the key properties of 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile?
2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile has a molecular weight of 284.79 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile is sourced from PubChem (CID 60987657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).