Chemical : (2,6-Dimethylphenyl){3-[(morpholin-4-yl)methyl]phenyl}methanone
Casrn : 898765-62-3 |
MolName : (2,6-Dimethylphenyl){3-[(morpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C20H23NO2 |
Smiles : Cc1cccc(C)c1C(c1cc(CN2CCOCC2)ccc1)=O |
InChI : InChI=1S/C20H23NO2/c1-15-5-3-6-16(2)19(15)20(22)18-8-4-7-17(13-18)14-21-9-11-23-12-10-21/h3-8,13H,9-12,14H2,1-2H3 |
InChIK : BBAXZJCTRIIHMV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8aa9c534dc3d4211 |
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 : 0.56522 |
Molecula Flexibility : 0.52685 |
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 : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |