Chemical : (2S)-1-{[(4-Methoxyphenyl)(diphenyl)methyl]amino}propan-2-ol
Casrn : 922522-08-5 |
MolName : (2S)-1-{[(4-Methoxyphenyl)(diphenyl)methyl]amino}propan-2-ol |
MolecularFormula : C23H25NO2 |
Smiles : C[C@@H](CNC(c1ccccc1)(c1ccccc1)c(cc1)ccc1OC)O |
InChI : InChI=1S/C23H25NO2/c1-18(25)17-24-23(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(26-2)16-14-21/h3-16,18,24-25H,17H2,1-2H3/t18-/m0/s1 |
InChIK : BMINBXYOGPCLCM-SFHVURJKSA-N |
CanonicalSyTyLFy : f0ba6b3383474e53 |
TotalMolweight : 347.457 |
Molweight : 347.457 |
MonoisotopicMass : 347.188529 |
CLogP : 3.4475 |
CLogS : -3.339 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 281.78 |
Relative PSA : 0.12265 |
PolarSurfaceArea : 41.49 |
Druglikeness : 0.25105 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42308 |
Molecula Flexibility : 0.48259 |
Molecular Complexity : 0.77373 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 10 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |