| CAS Number | 927699-47-6 |
| Catalog Number | AG01B3ZY |
| Chemical Name | 4-(1,2,3,4-Tetrahydroisoquinolin-2-yl)benzonitrile |
| IUPAC Name | 4-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile |
| InChI | InChI=1S/C16H14N2/c17-11-13-5-7-16(8-6-13)18-10-9-14-3-1-2-4-15(14)12-18/h1-8H,9-10,12H2 |
| InChI Key | ULJBGEGYQGIJMJ-UHFFFAOYSA-N |
| MDL Number | MFCD11135535 |
| Molecular Formula | C16H14N2 |
| Molecular Weight | 234.2958 |
| SMILES | N#CC1=CC=C(N2CC3=C(C=CC=C3)CC2)C=C1 |
| Synonyms | 4-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzonitrile,
927699-47-6,
ZINC19867610,
AKOS000222024,
|
| Complexity | 321 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.302g/mol |
| Monoisotopic Mass | 234.116g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 27A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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