2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile

C16H15ClN2 — CID 2729776

IUPAC2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile
SMILESCC(C#N)(Cc1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2/c1-16(12-18,11-13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-10,19H,11H2,1H3
InChIKeyMGNVJQYQDMPUDK-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.28
Rot. Bonds4

About 2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile

2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile (PubChem CID 2729776) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile
PubChem CID2729776
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile
SMILESCC(C#N)(Cc1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2/c1-16(12-18,11-13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-10,19H,11H2,1H3
InChIKeyMGNVJQYQDMPUDK-UHFFFAOYSA-N
XLogP4.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.28
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-3-phenylpropanenitrile?
The IUPAC name of 2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile (CID 2729776) is 2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile.
What is the SMILES notation for 2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile?
The canonical SMILES for 2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile is CC(C#N)(Cc1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile?
The InChIKey is MGNVJQYQDMPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-16(12-18,11-13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-10,19H,11H2,1H3.
What are the key properties of 2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile?
2-(4-chloroanilino)-2-methyl-3-phenylpropanenitrile has a molecular weight of 270.76 g/mol, XLogP of 4.28, 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-methyl-3-phenylpropanenitrile is sourced from PubChem (CID 2729776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).