Chemical : (2,4-Dimethylphenyl){4-[(morpholin-4-yl)methyl]phenyl}methanone
Casrn : 898770-05-3 |
MolName : (2,4-Dimethylphenyl){4-[(morpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C20H23NO2 |
Smiles : Cc(cc1)cc(C)c1C(c1ccc(CN2CCOCC2)cc1)=O |
InChI : InChI=1S/C20H23NO2/c1-15-3-8-19(16(2)13-15)20(22)18-6-4-17(5-7-18)14-21-9-11-23-12-10-21/h3-8,13H,9-12,14H2,1-2H3 |
InChIK : YWMFIORVIMASLR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6777a1385a2f8ac2 |
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 : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.65217 |
Molecula Flexibility : 0.53344 |
Molecular Complexity : 0.67908 |
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 |
|---|---|---|---|---|---|---|
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |