| CAS Number | 1184489-74-4 |
| Catalog Number | AG01A257 |
| Chemical Name | 1-(4-bromobenzoyl)-4-(2-methoxyethyl)-1,4-diazepane |
| IUPAC Name | (4-bromophenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone |
| InChI | InChI=1S/C15H21BrN2O2/c1-20-12-11-17-7-2-8-18(10-9-17)15(19)13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3 |
| InChI Key | QCMNBHNDFWZEJQ-UHFFFAOYSA-N |
| MDL Number | MFCD22566048 |
| Molecular Formula | C15H21BrN2O2 |
| Molecular Weight | 341.2434 |
| SMILES | COCCN1CCN(C(C2=CC=C(Br)C=C2)=O)CCC1 |
| Synonyms | 1-(4-bromobenzoyl)-4-(2-methoxyethyl)-1,4-diazepane,
1184489-74-4,
ZINC37506039,
AKOS009611550,
MCULE-8205797197,
Z435666700,
|
| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 340.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 341.249g/mol |
| Monoisotopic Mass | 340.079g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 32.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number