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

C14H19ClN2O — CID 115130094

IUPAC2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1N(C)C(C)C#N
InChIInChI=1S/C14H19ClN2O/c1-8(7-16)17(5)13-11(4)12(15)9(2)10(3)14(13)18-6/h8H,1-6H3
InChIKeyUMRNTNMONZDJFU-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.62
Rot. Bonds3

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

2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile (PubChem CID 115130094) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile
PubChem CID115130094
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1N(C)C(C)C#N
InChIInChI=1S/C14H19ClN2O/c1-8(7-16)17(5)13-11(4)12(15)9(2)10(3)14(13)18-6/h8H,1-6H3
InChIKeyUMRNTNMONZDJFU-UHFFFAOYSA-N
XLogP3.62
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile (CID 115130094) is 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile is COc1c(C)c(C)c(Cl)c(C)c1N(C)C(C)C#N.
What is the InChIKey of 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile?
The InChIKey is UMRNTNMONZDJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-8(7-16)17(5)13-11(4)12(15)9(2)10(3)14(13)18-6/h8H,1-6H3.
What are the key properties of 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile?
2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N,3,4,6-tetramethylanilino)propanenitrile is sourced from PubChem (CID 115130094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).