| CAS Number | 494772-88-2 |
| Catalog Number | AG00DFF4(AGN-PC-0S39TV) |
| Chemical Name | 4-(4-Morpholinylmethyl)-β-oxobenzenepropanenitrile |
| IUPAC Name | 3-[4-(morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile |
| InChI | InChI=1S/C14H16N2O2/c15-6-5-14(17)13-3-1-12(2-4-13)11-16-7-9-18-10-8-16/h1-4H,5,7-11H2 |
| InChI Key | AHCJOBZGEGPAPD-UHFFFAOYSA-N |
| MDL Number | MFCD28390313 |
| Molecular Formula | C14H16N2O2 |
| Molecular Weight | 244.2890 |
| SMILES | O=C(CC#N)c1ccc(CN2CCOCC2)cc1 |
| Synonyms | 494772-88-2,
3-[4-(Morpholin-4-ylmethyl)phenyl]-3-oxopropanenitrile,
3-(4-Morpholin-4-ylmethyl-phenyl)-3-oxo-propionitrile,
3-(4-(Morpholinomethyl)phenyl)-3-oxopropanenitrile,
3-[4-(Morpholinylmethyl)phenyl]-3-oxopropanenitrile,
SCHEMBL1928966,
DTXSID40620009,
AHCJOBZGEGPAPD-UHFFFAOYSA-N,
MFCD28390313,
ZINC77311480,
CS-0036960,
FT-0672535,
4-(4-Morpholinylmethyl)-|A-oxo-benzenepropanenitrile,
4-(4-MorpholinylMethyl)-beta-oxo-benzenepropanenitrile,
3-{4-[(Morpholin-4-yl)methyl]phenyl}-3-oxopropanenitrile,
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| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.294g/mol |
| Monoisotopic Mass | 244.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 53.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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