| CAS Number | 1094598-37-4 |
| Catalog Number | AG008W9I(AGN-PC-0WH3E0) |
| Chemical Name | Venlafaxine N-Oxide |
| IUPAC Name | 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide |
| InChI | InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 |
| InChI Key | LASJEFFANGIOGZ-UHFFFAOYSA-N |
| MDL Number | MFCD29924062 |
| Molecular Formula | C17H27NO3 |
| Molecular Weight | 293.4012 |
| SMILES | COc1ccc(cc1)C(C[N+](C)(C)[O-])C2(O)CCCCC2 |
| Synonyms | venlafaxine n-oxide,
1094598-37-4,
SCHEMBL3276808,
FT-0675798,
2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide,
N,N-Dimethyl-beta-(1-hydroxycyclohexyl)-4-methoxyphenethylamine N-oxide,
|
| Complexity | 318 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.407g/mol |
| Monoisotopic Mass | 293.199g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 47.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number