Chemical : (2R)-2-(4-Nitrophenyl)-4-[(1R)-1-phenylethyl]morpholine
Casrn : 920802-53-5 |
MolName : (2R)-2-(4-Nitrophenyl)-4-[(1R)-1-phenylethyl]morpholine |
MolecularFormula : C18H20N2O3 |
Smiles : C[C@H](c1ccccc1)N1C[C@@H](c(cc2)ccc2[N+]([O-])=O)OCC1 |
InChI : InChI=1S/C18H20N2O3/c1-14(15-5-3-2-4-6-15)19-11-12-23-18(13-19)16-7-9-17(10-8-16)20(21)22/h2-10,14,18H,11-13H2,1H3/t14-,18+/m1/s1 |
InChIK : IBOZKFJXNWCPKL-KDOFPFPSSA-N |
CanonicalSyTyLFy : c4ee487f67d1d053 |
TotalMolweight : 312.368 |
Molweight : 312.368 |
MonoisotopicMass : 312.147393 |
CLogP : 1.2063 |
CLogS : -2.822 |
H Acceptors : 5 |
TotalSurfaceArea : 242.03 |
Relative PSA : 0.18167 |
PolarSurfaceArea : 58.29 |
Druglikeness : -1.202 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.6087 |
Molecula Flexibility : 0.47785 |
Molecular Complexity : 0.74343 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |