2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile

C17H20N2 — CID 82448490

IUPAC2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile
SMILESCc1ccc2c(CC#N)cc(C(C)(C)C)nc2c1C
InChIInChI=1S/C17H20N2/c1-11-6-7-14-13(8-9-18)10-15(17(3,4)5)19-16(14)12(11)2/h6-7,10H,8H2,1-5H3
InChIKeyLNNWCIRITSQFJM-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.22
Rot. Bonds1

About 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile

2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile (PubChem CID 82448490) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile
PubChem CID82448490
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile
SMILESCc1ccc2c(CC#N)cc(C(C)(C)C)nc2c1C
InChIInChI=1S/C17H20N2/c1-11-6-7-14-13(8-9-18)10-15(17(3,4)5)19-16(14)12(11)2/h6-7,10H,8H2,1-5H3
InChIKeyLNNWCIRITSQFJM-UHFFFAOYSA-N
XLogP4.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile?
The IUPAC name of 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile (CID 82448490) is 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile?
The canonical SMILES for 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile is Cc1ccc2c(CC#N)cc(C(C)(C)C)nc2c1C.
What is the InChIKey of 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile?
The InChIKey is LNNWCIRITSQFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-11-6-7-14-13(8-9-18)10-15(17(3,4)5)19-16(14)12(11)2/h6-7,10H,8H2,1-5H3.
What are the key properties of 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile?
2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile has a molecular weight of 252.36 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-7,8-dimethylquinolin-4-yl)acetonitrile is sourced from PubChem (CID 82448490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).