Chemical : (2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethyl(4,4,5,5,5-~2~H_5_)pentan-1-amine N-oxide
Casrn : 1346603-32-4 |
MolName : (2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethyl(4,4,5,5,5-~2~H_5_)pentan-1-amine N-oxide |
MolecularFormula : C14H18NO2D5 |
Smiles : [2H]C([2H])([2H])C([2H])([2H])[C@H]([C@@H](C)C[N+](C)(C)[O-])c1cccc(O)c1 |
InChI : InChI=1S/C14H23NO2/c1-5-14(11(2)10-15(3,4)17)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1/i1D3,5D2 |
InChIK : QJMYEQICSAOVMO-ODWVCUCBSA-N |
CanonicalSyTyLFy : 8e10bde71800826f |
TotalMolweight : 242.372 |
Molweight : 242.372 |
MonoisotopicMass : 242.203754 |
CLogP : 2.0359 |
CLogS : 0.155 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 193.34 |
Relative PSA : 0.09579 |
PolarSurfaceArea : 37.3 |
Druglikeness : -7.746 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.40909 |
Molecula Flexibility : 0.63943 |
Molecular Complexity : 0.76921 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 8 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
2 Click to Load Molecule - (2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethyl(4,4,5,5,5-~2~H_5_)pentan-1-amine N-oxide
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