Chemical : (2R)-2-(4-Bromophenyl)-4-[(2,4-dimethoxyphenyl)methyl]morpholine
Casrn : 920802-42-2 |
MolName : (2R)-2-(4-Bromophenyl)-4-[(2,4-dimethoxyphenyl)methyl]morpholine |
MolecularFormula : C19H22NO3Br |
Smiles : COc1cc(OC)c(CN2C[C@@H](c(cc3)ccc3Br)OCC2)cc1 |
InChI : InChI=1S/C19H22BrNO3/c1-22-17-8-5-15(18(11-17)23-2)12-21-9-10-24-19(13-21)14-3-6-16(20)7-4-14/h3-8,11,19H,9-10,12-13H2,1-2H3/t19-/m0/s1 |
InChIK : XRHAUZXZEXTXKS-IBGZPJMESA-N |
CanonicalSyTyLFy : 320425c055fb350c |
TotalMolweight : 392.292 |
Molweight : 392.292 |
MonoisotopicMass : 391.078305 |
CLogP : 3.3529 |
CLogS : -3.161 |
H Acceptors : 4 |
TotalSurfaceArea : 270.51 |
Relative PSA : 0.12402 |
PolarSurfaceArea : 30.93 |
Druglikeness : 1.2088 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.46755 |
Molecular Complexity : 0.76987 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
2 Click to Load Molecule - (2R)-2-(4-Bromophenyl)-4-[(2,4-dimethoxyphenyl)methyl]morpholine
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