Chemical : (2,3-Dimethylphenyl){4-[(morpholin-4-yl)methyl]phenyl}methanone
Casrn : 898770-02-0 |
MolName : (2,3-Dimethylphenyl){4-[(morpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C20H23NO2 |
Smiles : Cc1cccc(C(c2ccc(CN3CCOCC3)cc2)=O)c1C |
InChI : InChI=1S/C20H23NO2/c1-15-4-3-5-19(16(15)2)20(22)18-8-6-17(7-9-18)14-21-10-12-23-13-11-21/h3-9H,10-14H2,1-2H3 |
InChIK : QYEKCLROXWGWGX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5044d56241454491 |
TotalMolweight : 309.408 |
Molweight : 309.408 |
MonoisotopicMass : 309.172879 |
CLogP : 3.0693 |
CLogS : -3.985 |
H Acceptors : 3 |
TotalSurfaceArea : 250.89 |
Relative PSA : 0.10598 |
PolarSurfaceArea : 29.54 |
Druglikeness : 1.7245 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.53344 |
Molecular Complexity : 0.70389 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |