Chemical : (1R)-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 : 319009-92-2 |
MolName : (1R)-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 : HCl.C14H26NO2B |
Smiles : CCC[C@@H](B1O[C@@](C)([C@@H](C2)C(C)(C)[C@@H]2C2)[C@@H]2O1)N.Cl |
InChI : InChI=1S/C14H26BNO2.ClH/c1-5-6-12(16)15-17-11-8-9-7-10(13(9,2)3)14(11,4)18-15;/h9-12H,5-8,16H2,1-4H3;1H/t9-,10-,11-,12-,14-;/m0./s1 |
InChIK : ZYSDGUVNRZTCNG-RQYROFTESA-N |
CanonicalSyTyLFy : 3bda294abcd2b17c |
TotalMolweight : 287.637 |
Molweight : 251.176 |
MonoisotopicMass : 251.205659 |
CLogP : 2.2245 |
CLogS : -2.003 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 191.02 |
Relative PSA : 0.18464 |
PolarSurfaceArea : 44.48 |
Druglikeness : -16.451 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : unwanted atom |
Shape Index : 0.55556 |
Molecula Flexibility : 0.35333 |
Molecular Complexity : 0.86118 |
Fragments : 2 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
StereoCenters : 5 |
Rotatable Bond : 3 |
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 |
|---|---|---|---|---|---|---|
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
2 Click to Load Molecule - (1R)-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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