Chemical : (1R)-4-Bromo-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-2H-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-amine--hydrogen chloride (1/1)
Casrn : 131100-00-0 |
MolName : (1R)-4-Bromo-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-2H-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : C14H25NO2BBr.HCl |
Smiles : CC1(C)[C@H]2[C@]3(C)OB([C@H](CCCBr)N)O[C@@H]3C[C@@H]1C2.Cl |
InChI : InChI=1S/C14H25BBrNO2.ClH/c1-13(2)9-7-10(13)14(3)11(8-9)18-15(19-14)12(17)5-4-6-16;/h9-12H,4-8,17H2,1-3H3;1H/t9-,10-,11-,12-,14-;/m0./s1 |
InChIK : CDYXWBZBKWTDFI-RQYROFTESA-N |
CanonicalSyTyLFy : d31a8cb061dd277d |
TotalMolweight : 366.533 |
Molweight : 330.073 |
MonoisotopicMass : 329.11617 |
CLogP : 2.5848 |
CLogS : -2.546 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 211.15 |
Relative PSA : 0.16704 |
PolarSurfaceArea : 44.48 |
Druglikeness : -28.015 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : prim. alkyl-bromide/iodide; unwa |
Shape Index : 0.57895 |
Molecula Flexibility : 0.40103 |
Molecular Complexity : 0.83968 |
Fragments : 2 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
StereoCenters : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 17 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
2 Click to Load Molecule - (1R)-4-Bromo-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-2H-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-amine--hydrogen chloride (1/1)
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