Chemical : (1E)-N-Cyclohexyl-2-methylpent-4-en-1-imine
Casrn : 88071-31-2 |
MolName : (1E)-N-Cyclohexyl-2-methylpent-4-en-1-imine |
MolecularFormula : C12H21N |
Smiles : CC(CC=C)/C=N/C1CCCCC1 |
InChI : InChI=1S/C12H21N/c1-3-7-11(2)10-13-12-8-5-4-6-9-12/h3,10-12H,1,4-9H2,2H3/b13-10+/t11-/m0/s1 |
InChIK : LVCAGFLWHJUESS-CDDSVFCYSA-N |
CanonicalSyTyLFy : ccb8d4f59f6a979 |
TotalMolweight : 179.306 |
Molweight : 179.306 |
MonoisotopicMass : 179.167399 |
CLogP : 2.9163 |
CLogS : -3.231 |
H Acceptors : 1 |
TotalSurfaceArea : 169.12 |
Relative PSA : 0.068058 |
PolarSurfaceArea : 12.36 |
Druglikeness : -8.5737 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.76923 |
Molecula Flexibility : 0.46761 |
Molecular Complexity : 0.4621 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |