2-cyclopropyl-2-(4-methylanilino)propanenitrile

C13H16N2 — CID 60986860

IUPAC2-cyclopropyl-2-(4-methylanilino)propanenitrile
SMILESCc1ccc(NC(C)(C#N)C2CC2)cc1
InChIInChI=1S/C13H16N2/c1-10-3-7-12(8-4-10)15-13(2,9-14)11-5-6-11/h3-4,7-8,11,15H,5-6H2,1-2H3
InChIKeyDOEWSASUJIMTFZ-UHFFFAOYSA-N
MW200.29 g/mol
LogP3.10
Rot. Bonds3

About 2-cyclopropyl-2-(4-methylanilino)propanenitrile

2-cyclopropyl-2-(4-methylanilino)propanenitrile (PubChem CID 60986860) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4-methylanilino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(4-methylanilino)propanenitrile
PubChem CID60986860
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name2-cyclopropyl-2-(4-methylanilino)propanenitrile
SMILESCc1ccc(NC(C)(C#N)C2CC2)cc1
InChIInChI=1S/C13H16N2/c1-10-3-7-12(8-4-10)15-13(2,9-14)11-5-6-11/h3-4,7-8,11,15H,5-6H2,1-2H3
InChIKeyDOEWSASUJIMTFZ-UHFFFAOYSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4-methylanilino)propanenitrile?
The IUPAC name of 2-cyclopropyl-2-(4-methylanilino)propanenitrile (CID 60986860) is 2-cyclopropyl-2-(4-methylanilino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(4-methylanilino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(4-methylanilino)propanenitrile is Cc1ccc(NC(C)(C#N)C2CC2)cc1.
What is the InChIKey of 2-cyclopropyl-2-(4-methylanilino)propanenitrile?
The InChIKey is DOEWSASUJIMTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-3-7-12(8-4-10)15-13(2,9-14)11-5-6-11/h3-4,7-8,11,15H,5-6H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(4-methylanilino)propanenitrile?
2-cyclopropyl-2-(4-methylanilino)propanenitrile has a molecular weight of 200.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4-methylanilino)propanenitrile is sourced from PubChem (CID 60986860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).