Chemical : (1R, 2R)-Pseudoephedrine-(S)-2-methylhydrocinnamamide
Casrn : 352530-53-1 |
MolName : (1R, 2R)-Pseudoephedrine-(S)-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-/m0/s1 |
InChIK : YBSOZNKAYZZSLZ-FCEWJHQRSA-N |
CanonicalSyTyLFy : fd5932bbca9d493b |
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 : 0.58464 |
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 |
|---|---|---|---|---|---|---|
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |