Chemical : (2S)-3-(Dimethylamino)-2-methyl-1-(naphthalen-2-yl)propan-1-one
Casrn : 918827-89-1 |
MolName : (2S)-3-(Dimethylamino)-2-methyl-1-(naphthalen-2-yl)propan-1-one |
MolecularFormula : C16H19NO |
Smiles : C[C@@H](CN(C)C)C(c1cc2ccccc2cc1)=O |
InChI : InChI=1S/C16H19NO/c1-12(11-17(2)3)16(18)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12H,11H2,1-3H3/t12-/m0/s1 |
InChIK : VKNWSHHBNLIKNC-LBPRGKRZSA-N |
CanonicalSyTyLFy : a5ea3784b560536c |
TotalMolweight : 241.333 |
Molweight : 241.333 |
MonoisotopicMass : 241.146664 |
CLogP : 2.6914 |
CLogS : -3.459 |
H Acceptors : 2 |
TotalSurfaceArea : 198.95 |
Relative PSA : 0.083388 |
PolarSurfaceArea : 20.31 |
Druglikeness : 4.6265 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.48984 |
Molecular Complexity : 0.65205 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |