Chemical : (1S,2S)-Pseudoephedrine-(R)-2-methylhydrocinnamamide
Casrn : 159345-06-9 |
MolName : (1S,2S)-Pseudoephedrine-(R)-2-methylhydrocinnamamide |
MolecularFormula : C20H25NO2 |
Smiles : C[C@H](Cc1ccccc1)C(N(C)[C@@H](C)[C@H](c1ccccc1)O)=O |
InChI : InChI=1S/C20H25NO2/c1-15(14-17-10-6-4-7-11-17)20(23)21(3)16(2)19(22)18-12-8-5-9-13-18/h4-13,15-16,19,22H,14H2,1-3H3/t15-,16+,19-/m1/s1 |
InChIK : YBSOZNKAYZZSLZ-JTDSTZFVSA-N |
CanonicalSyTyLFy : ffbfce0782f8b24f |
TotalMolweight : 311.424 |
Molweight : 311.424 |
MonoisotopicMass : 311.188529 |
CLogP : 3.1731 |
CLogS : -2.919 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 255.46 |
Relative PSA : 0.11622 |
PolarSurfaceArea : 40.54 |
Druglikeness : 6.4091 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.58752 |
Molecular Complexity : 0.68745 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |