Chemical : (2E)-N-(4-Methoxyphenyl)-4-methylpentan-2-imine
Casrn : 61285-48-1 |
MolName : (2E)-N-(4-Methoxyphenyl)-4-methylpentan-2-imine |
MolecularFormula : C13H19NO |
Smiles : CC(C)C/C(/C)=N/c(cc1)ccc1OC |
InChI : InChI=1S/C13H19NO/c1-10(2)9-11(3)14-12-5-7-13(15-4)8-6-12/h5-8,10H,9H2,1-4H3 |
InChIK : QZOASXZQRFMMBJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5dbe956287dbe49 |
TotalMolweight : 205.3 |
Molweight : 205.3 |
MonoisotopicMass : 205.146664 |
CLogP : 2.8762 |
CLogS : -2.842 |
H Acceptors : 2 |
TotalSurfaceArea : 181.53 |
Relative PSA : 0.11849 |
PolarSurfaceArea : 21.59 |
Druglikeness : -2.855 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.58905 |
Molecular Complexity : 0.54695 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |