Chemical : (1R,2R,5R)-5-Anilino-4,4-dimethylcyclohexane-1,2-diol
Casrn : 849946-85-6 |
MolName : (1R,2R,5R)-5-Anilino-4,4-dimethylcyclohexane-1,2-diol |
MolecularFormula : C14H21NO2 |
Smiles : CC(C)(C[C@H]([C@@H](C1)O)O)[C@@H]1Nc1ccccc1 |
InChI : InChI=1S/C14H21NO2/c1-14(2)9-12(17)11(16)8-13(14)15-10-6-4-3-5-7-10/h3-7,11-13,15-17H,8-9H2,1-2H3/t11-,12-,13+/m1/s1 |
InChIK : NAPFWQKAHJRELX-UPJWGTAASA-N |
CanonicalSyTyLFy : eac8979e0c1780 |
TotalMolweight : 235.326 |
Molweight : 235.326 |
MonoisotopicMass : 235.157229 |
CLogP : 1.7589 |
CLogS : -2.789 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 183.87 |
Relative PSA : 0.20482 |
PolarSurfaceArea : 52.49 |
Druglikeness : -0.044569 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.36307 |
Molecular Complexity : 0.69862 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 3 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |