Chemical : (1R)-1-(4-Chloro-3-methylphenyl)ethan-1-amine--hydrogen chloride (1/1)
Casrn : 1255306-36-5 |
MolName : (1R)-1-(4-Chloro-3-methylphenyl)ethan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : C9H12NCl.HCl |
Smiles : C[C@H](c(cc1)cc(C)c1Cl)N.Cl |
InChI : InChI=1S/C9H12ClN.ClH/c1-6-5-8(7(2)11)3-4-9(6)10;/h3-5,7H,11H2,1-2H3;1H/t7-;/m1./s1 |
InChIK : RMJLPGIVLDGISK-OGFXRTJISA-N |
CanonicalSyTyLFy : 21a78a61ff0beaaf |
TotalMolweight : 206.115 |
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 : 0.40207 |
Molecular Complexity : 0.71107 |
Fragments : 2 |
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 |
|---|---|---|---|---|---|---|
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
2 Click to Load Molecule - (1R)-1-(4-Chloro-3-methylphenyl)ethan-1-amine--hydrogen chloride (1/1)
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