Chemical : (1R)-1-(4-Ethoxyphenyl)ethan-1-amine--hydrogen chloride (1/1)
Casrn : 856562-89-5 |
MolName : (1R)-1-(4-Ethoxyphenyl)ethan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C10H15NO |
Smiles : CCOc1ccc([C@@H](C)N)cc1.Cl |
InChI : InChI=1S/C10H15NO.ClH/c1-3-12-10-6-4-9(5-7-10)8(2)11;/h4-8H,3,11H2,1-2H3;1H/t8-;/m1./s1 |
InChIK : SWFKPUQRJHGZGE-DDWIOCJRSA-N |
CanonicalSyTyLFy : ea773e5ecb9d32ca |
TotalMolweight : 201.696 |
Molweight : 165.235 |
MonoisotopicMass : 165.115364 |
CLogP : 1.2875 |
CLogS : -1.965 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 142.56 |
Relative PSA : 0.17726 |
PolarSurfaceArea : 35.25 |
Druglikeness : -2.9109 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.49122 |
Molecular Complexity : 0.56687 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |