2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile

C14H17N3O — CID 90165595

IUPAC2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile
SMILESCN1CCc2ccc(NC(C)(C)C#N)cc2C1=O
InChIInChI=1S/C14H17N3O/c1-14(2,9-15)16-11-5-4-10-6-7-17(3)13(18)12(10)8-11/h4-5,8,16H,6-7H2,1-3H3
InChIKeyRWEHLEKUIHYLKW-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.03
Rot. Bonds2

About 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile

2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile (PubChem CID 90165595) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile
PubChem CID90165595
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile
SMILESCN1CCc2ccc(NC(C)(C)C#N)cc2C1=O
InChIInChI=1S/C14H17N3O/c1-14(2,9-15)16-11-5-4-10-6-7-17(3)13(18)12(10)8-11/h4-5,8,16H,6-7H2,1-3H3
InChIKeyRWEHLEKUIHYLKW-UHFFFAOYSA-N
XLogP2.03
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile (CID 90165595) is 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile is CN1CCc2ccc(NC(C)(C)C#N)cc2C1=O.
What is the InChIKey of 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile?
The InChIKey is RWEHLEKUIHYLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-14(2,9-15)16-11-5-4-10-6-7-17(3)13(18)12(10)8-11/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile?
2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile has a molecular weight of 243.31 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]propanenitrile is sourced from PubChem (CID 90165595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).