Chemical : (1R)-N-(2-Bromoethyl)-1-phenylethan-1-amine--hydrogen bromide (1/1)
Casrn : 100596-37-0 |
MolName : (1R)-N-(2-Bromoethyl)-1-phenylethan-1-amine--hydrogen bromide (1/1) |
MolecularFormula : C10H14NBr.HBr |
Smiles : C[C@H](c1ccccc1)NCCBr.Br |
InChI : InChI=1S/C10H14BrN.BrH/c1-9(12-8-7-11)10-5-3-2-4-6-10;/h2-6,9,12H,7-8H2,1H3;1H/t9-;/m1./s1 |
InChIK : COXLNWYFVXMNNR-SBSPUUFOSA-N |
CanonicalSyTyLFy : e40e43d617e84c48 |
TotalMolweight : 309.044 |
Molweight : 228.132 |
MonoisotopicMass : 227.03096 |
CLogP : 2.0693 |
CLogS : -2.406 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 155.63 |
Relative PSA : 0.073636 |
PolarSurfaceArea : 12.03 |
Druglikeness : -2.625 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : prim. alkyl-bromide/iodide |
Shape Index : 0.75 |
Molecula Flexibility : 0.58487 |
Molecular Complexity : 0.50742 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
2 Click to Load Molecule - (1R)-N-(2-Bromoethyl)-1-phenylethan-1-amine--hydrogen bromide (1/1)
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