Chemical : (1E)-1-(2-Chlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one--hydrogen chloride (1/1)
Casrn : 51469-44-4 |
MolName : (1E)-1-(2-Chlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one--hydrogen chloride (1/1) |
MolecularFormula : C18H26NOCl.HCl |
Smiles : CCCCCC(CN(C)C)C(/C=C/c(cccc1)c1Cl)=O.Cl |
InChI : InChI=1S/C18H26ClNO.ClH/c1-4-5-6-10-16(14-20(2)3)18(21)13-12-15-9-7-8-11-17(15)19;/h7-9,11-13,16H,4-6,10,14H2,1-3H3;1H/t16-;/m0./s1 |
InChIK : CIZMRVYNEGONHO-NTISSMGPSA-N |
CanonicalSyTyLFy : 9c9f5eb07cfad307 |
TotalMolweight : 344.324 |
Molweight : 307.863 |
MonoisotopicMass : 307.170291 |
CLogP : 4.5414 |
CLogS : -3.815 |
H Acceptors : 2 |
TotalSurfaceArea : 261.31 |
Relative PSA : 0.063488 |
PolarSurfaceArea : 20.31 |
Druglikeness : -5.7709 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.60065 |
Molecular Complexity : 0.64597 |
Fragments : 2 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
2 Click to Load Molecule - (1E)-1-(2-Chlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one--hydrogen chloride (1/1)
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