Chemical : (2E)-1-(Benzyloxy)-2-[(2,6-dimethylphenyl)imino]-3-ethylpentan-3-ol
Casrn : 125569-40-6 |
MolName : (2E)-1-(Benzyloxy)-2-[(2,6-dimethylphenyl)imino]-3-ethylpentan-3-ol |
MolecularFormula : C22H29NO2 |
Smiles : CCC(CC)(/C(/COCc1ccccc1)=N/c1c(C)cccc1C)O |
InChI : InChI=1S/C22H29NO2/c1-5-22(24,6-2)20(16-25-15-19-13-8-7-9-14-19)23-21-17(3)11-10-12-18(21)4/h7-14,24H,5-6,15-16H2,1-4H3 |
InChIK : XNGVLHHAJRCANS-UHFFFAOYSA-N |
CanonicalSyTyLFy : f487c773b4d3170 |
TotalMolweight : 339.477 |
Molweight : 339.477 |
MonoisotopicMass : 339.219829 |
CLogP : 4.1482 |
CLogS : -4.276 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 286.83 |
Relative PSA : 0.12066 |
PolarSurfaceArea : 41.82 |
Druglikeness : -0.72081 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.5506 |
Molecular Complexity : 0.69646 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 7 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
2 Click to Load Molecule - (2E)-1-(Benzyloxy)-2-[(2,6-dimethylphenyl)imino]-3-ethylpentan-3-ol
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