Chemical : (2S)-2-[4-(Benzyloxy)phenyl]-4-tert-butylmorpholine
Casrn : 920799-45-7 |
MolName : (2S)-2-[4-(Benzyloxy)phenyl]-4-tert-butylmorpholine |
MolecularFormula : C21H27NO2 |
Smiles : CC(C)(C)N1C[C@H](c(cc2)ccc2OCc2ccccc2)OCC1 |
InChI : InChI=1S/C21H27NO2/c1-21(2,3)22-13-14-23-20(15-22)18-9-11-19(12-10-18)24-16-17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3/t20-/m1/s1 |
InChIK : FEFAPHDCTKYTCW-HXUWFJFHSA-N |
CanonicalSyTyLFy : 3f72b5604ebeef20 |
TotalMolweight : 325.45 |
Molweight : 325.45 |
MonoisotopicMass : 325.204179 |
CLogP : 3.8439 |
CLogS : -3.096 |
H Acceptors : 3 |
TotalSurfaceArea : 264.55 |
Relative PSA : 0.089019 |
PolarSurfaceArea : 21.7 |
Druglikeness : 2.4024 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.48771 |
Molecular Complexity : 0.68153 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |