2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile

C13H17ClN2O — CID 115129935

IUPAC2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1NC(C)C#N
InChIInChI=1S/C13H17ClN2O/c1-7(6-15)16-12-10(4)11(14)8(2)9(3)13(12)17-5/h7,16H,1-5H3
InChIKeyFYIRJQLDZBOZMK-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.60
Rot. Bonds3

About 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile

2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile (PubChem CID 115129935) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile
PubChem CID115129935
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1NC(C)C#N
InChIInChI=1S/C13H17ClN2O/c1-7(6-15)16-12-10(4)11(14)8(2)9(3)13(12)17-5/h7,16H,1-5H3
InChIKeyFYIRJQLDZBOZMK-UHFFFAOYSA-N
XLogP3.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile (CID 115129935) is 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile is COc1c(C)c(C)c(Cl)c(C)c1NC(C)C#N.
What is the InChIKey of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile?
The InChIKey is FYIRJQLDZBOZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-7(6-15)16-12-10(4)11(14)8(2)9(3)13(12)17-5/h7,16H,1-5H3.
What are the key properties of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile?
2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile has a molecular weight of 252.74 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propanenitrile is sourced from PubChem (CID 115129935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).