| CAS Number | 115933-37-4 |
| Catalog Number | AG00HD4F(AGN-PC-01MYRO) |
| Chemical Name | (2E)-1-(4-tert-Butylphenyl)-3-(dimethylamino)prop-2-en-1-one |
| IUPAC Name | (E)-1-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-en-1-one |
| InChI | InChI=1S/C15H21NO/c1-15(2,3)13-8-6-12(7-9-13)14(17)10-11-16(4)5/h6-11H,1-5H3/b11-10+ |
| InChI Key | JGTIRSKOVUYUAT-ZHACJKMWSA-N |
| MDL Number | MFCD18609963 |
| Molecular Formula | C15H21NO |
| Molecular Weight | 231.3333 |
| SMILES | CN(/C=C/C(=O)c1ccc(cc1)C(C)(C)C)C |
| Synonyms | 115933-37-4,
(2E)-1-(4-TERT-BUTYLPHENYL)-3-(DIMETHYLAMINO)PROP-2-EN-1-ONE,
1-(4-(tert-Butyl)phenyl)-3-(dimethylamino)prop-2-en-1-one,
SCHEMBL9526008,
ZINC97756647,
AKOS013016451,
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| Complexity | 278 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 231.162g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.339g/mol |
| Monoisotopic Mass | 231.162g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 20.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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