Chemical : (1-Methoxy-2,2-dimethylpropyl)benzene
Casrn : 111504-70-2 |
MolName : (1-Methoxy-2,2-dimethylpropyl)benzene |
MolecularFormula : C12H18O |
Smiles : CC(C)(C)C(c1ccccc1)OC |
InChI : InChI=1S/C12H18O/c1-12(2,3)11(13-4)10-8-6-5-7-9-10/h5-9,11H,1-4H3/t11-/m1/s1 |
InChIK : OHFPTILOLYRRDM-LLVKDONJSA-N |
CanonicalSyTyLFy : bcc97a15635961bd |
TotalMolweight : 178.274 |
Molweight : 178.274 |
MonoisotopicMass : 178.135765 |
CLogP : 3.0154 |
CLogS : -2.306 |
H Acceptors : 1 |
TotalSurfaceArea : 155.21 |
Relative PSA : 0.064429 |
PolarSurfaceArea : 9.23 |
Druglikeness : -3.8325 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.50014 |
Molecular Complexity : 0.55537 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |