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

C14H19ClN2O — CID 115129069

IUPAC2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1NC(C)(C)C#N
InChIInChI=1S/C14H19ClN2O/c1-8-9(2)13(18-6)12(10(3)11(8)15)17-14(4,5)7-16/h17H,1-6H3
InChIKeyBQOVMWFYQPQKPA-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.99
Rot. Bonds3

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

2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile (PubChem CID 115129069) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile
PubChem CID115129069
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1NC(C)(C)C#N
InChIInChI=1S/C14H19ClN2O/c1-8-9(2)13(18-6)12(10(3)11(8)15)17-14(4,5)7-16/h17H,1-6H3
InChIKeyBQOVMWFYQPQKPA-UHFFFAOYSA-N
XLogP3.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.99
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)-2-methylpropanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile (CID 115129069) is 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile is COc1c(C)c(C)c(Cl)c(C)c1NC(C)(C)C#N.
What is the InChIKey of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile?
The InChIKey is BQOVMWFYQPQKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-8-9(2)13(18-6)12(10(3)11(8)15)17-14(4,5)7-16/h17H,1-6H3.
What are the key properties of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile?
2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)-2-methylpropanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.99, 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)-2-methylpropanenitrile is sourced from PubChem (CID 115129069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).