| CAS Number | 1250163-54-2 |
| Catalog Number | AG01AUBP |
| Chemical Name | 5-amino-2-(tert-butoxy)benzonitrile |
| IUPAC Name | 5-amino-2-[(2-methylpropan-2-yl)oxy]benzonitrile |
| InChI | InChI=1S/C11H14N2O/c1-11(2,3)14-10-5-4-9(13)6-8(10)7-12/h4-6H,13H2,1-3H3 |
| InChI Key | AWAUJUHCMWPJJA-UHFFFAOYSA-N |
| MDL Number | MFCD14617350 |
| Molecular Formula | C11H14N2O |
| Molecular Weight | 190.2417 |
| SMILES | CC(OC1=C(C#N)C=C(N)C=C1)(C)C |
| Synonyms | 5-amino-2-(tert-butoxy)benzonitrile,
1250163-54-2,
ZINC41021527,
AKOS010550999,
|
| Complexity | 235 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 190.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 190.246g/mol |
| Monoisotopic Mass | 190.111g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 59A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
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