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179894-84-9 | Benzonitrile, 3-(1,2-dihydro-2,2,4-trimethyl-6-quinolinyl)-
CAS No: 179894-84-9 Catalog No: AG0027BP MDL No:
Product Description
Catalog Number:
AG0027BP
Chemical Name:
Benzonitrile, 3-(1,2-dihydro-2,2,4-trimethyl-6-quinolinyl)-
CAS Number:
179894-84-9
Molecular Formula:
C19H18N2
Molecular Weight:
274.3596
IUPAC Name:
3-(2,2,4-trimethyl-1H-quinolin-6-yl)benzonitrile
InChI:
InChI=1S/C19H18N2/c1-13-11-19(2,3)21-18-8-7-16(10-17(13)18)15-6-4-5-14(9-15)12-20/h4-11,21H,1-3H3
InChI Key:
PDEIPQPDODOWPI-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)c1ccc2c(c1)C(=CC(N2)(C)C)C
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.147g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.367g/mol
Monoisotopic Mass:
274.147g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
35.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Docking and three-dimensional quantitative structure-activity relationship (3D QSAR) analyses of nonsteroidal progesterone receptor ligands. | Journal of medicinal chemistry 20060713 |
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