Chemical : (1E)-N-{2-[(E)-Benzylideneamino]ethyl}propan-1-imine
Casrn : 62730-84-1 |
MolName : (1E)-N-{2-[(E)-Benzylideneamino]ethyl}propan-1-imine |
MolecularFormula : C12H16N2 |
Smiles : CC/C=N/CC/N=C/c1ccccc1 |
InChI : InChI=1S/C12H16N2/c1-2-8-13-9-10-14-11-12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3/b13-8?,14-11+ |
InChIK : ZZLVZTTWMLZKHH-NOJJVQEBSA-N |
CanonicalSyTyLFy : b2e7a13749cab2c3 |
TotalMolweight : 188.273 |
Molweight : 188.273 |
MonoisotopicMass : 188.131348 |
CLogP : 1.9737 |
CLogS : -2.63 |
H Acceptors : 2 |
TotalSurfaceArea : 176.32 |
Relative PSA : 0.13056 |
PolarSurfaceArea : 24.72 |
Druglikeness : 1.5063 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.85714 |
Molecula Flexibility : 0.5655 |
Molecular Complexity : 0.37701 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |