Chemical : (1S)-1-(4-Chloro-3-methylphenyl)ethan-1-amine
Casrn : 943760-74-5 |
MolName : (1S)-1-(4-Chloro-3-methylphenyl)ethan-1-amine |
MolecularFormula : C9H12NCl |
Smiles : C[C@@H](c(cc1)cc(C)c1Cl)N |
InChI : InChI=1S/C9H12ClN/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5,7H,11H2,1-2H3/t7-/m0/s1 |
InChIK : ZZOSBFSBUHOOTJ-ZETCQYMHSA-N |
CanonicalSyTyLFy : ba06b373aedc9006 |
TotalMolweight : 169.654 |
Molweight : 169.654 |
MonoisotopicMass : 169.065826 |
CLogP : 1.9011 |
CLogS : -2.727 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 134.22 |
Relative PSA : 0.11377 |
PolarSurfaceArea : 26.02 |
Druglikeness : -1.4042 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.39704 |
Molecular Complexity : 0.71107 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |