2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile

C15H22N2O — CID 82086283

IUPAC2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile
SMILESCOc1cc(C)c(C)cc1C(C)C(C#N)N(C)C
InChIInChI=1S/C15H22N2O/c1-10-7-13(15(18-6)8-11(10)2)12(3)14(9-16)17(4)5/h7-8,12,14H,1-6H3
InChIKeyLWWLRUJVJQTZCZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.87
Rot. Bonds4

About 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile

2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile (PubChem CID 82086283) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile.

Molecular Properties

Compound Name2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile
PubChem CID82086283
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile
SMILESCOc1cc(C)c(C)cc1C(C)C(C#N)N(C)C
InChIInChI=1S/C15H22N2O/c1-10-7-13(15(18-6)8-11(10)2)12(3)14(9-16)17(4)5/h7-8,12,14H,1-6H3
InChIKeyLWWLRUJVJQTZCZ-UHFFFAOYSA-N
XLogP2.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile?
The IUPAC name of 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile (CID 82086283) is 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile.
What is the SMILES notation for 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile?
The canonical SMILES for 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile is COc1cc(C)c(C)cc1C(C)C(C#N)N(C)C.
What is the InChIKey of 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile?
The InChIKey is LWWLRUJVJQTZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-10-7-13(15(18-6)8-11(10)2)12(3)14(9-16)17(4)5/h7-8,12,14H,1-6H3.
What are the key properties of 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile?
2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile has a molecular weight of 246.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile is sourced from PubChem (CID 82086283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).