Chemical : (1E)-1-Phenyl-N-(prop-2-en-1-yl)propan-1-imine
Casrn : 87869-60-1 |
MolName : (1E)-1-Phenyl-N-(prop-2-en-1-yl)propan-1-imine |
MolecularFormula : C12H15N |
Smiles : CC/C(/c1ccccc1)=N\CC=C |
InChI : InChI=1S/C12H15N/c1-3-10-13-12(4-2)11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3/b13-12+ |
InChIK : IZXSUPPMGHXNBZ-OUKQBFOZSA-N |
CanonicalSyTyLFy : 98dc04089b15de46 |
TotalMolweight : 173.258 |
Molweight : 173.258 |
MonoisotopicMass : 173.120449 |
CLogP : 2.7868 |
CLogS : -3.135 |
H Acceptors : 1 |
TotalSurfaceArea : 160.55 |
Relative PSA : 0.071691 |
PolarSurfaceArea : 12.36 |
Druglikeness : -2.1753 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.54642 |
Molecular Complexity : 0.55537 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |