Chemical : (1R,2R)-Cyclohex-4-ene-1,2-diamine--hydrogen chloride (1/2)
Casrn : 108796-57-2 |
MolName : (1R,2R)-Cyclohex-4-ene-1,2-diamine--hydrogen chloride (1/2) |
MolecularFormula : HCl.HCl.C6H12N2 |
Smiles : N[C@H](CC=CC1)[C@@H]1N.Cl.Cl |
InChI : InChI=1S/C6H12N2.2ClH/c7-5-3-1-2-4-6(5)8;;/h1-2,5-6H,3-4,7-8H2;2*1H/t5-,6-;;/m1../s1 |
InChIK : UQRRHSHMGMLJDM-BNTLRKBRSA-N |
CanonicalSyTyLFy : 16458fb71f0d27f6 |
TotalMolweight : 185.097 |
Molweight : 112.175 |
MonoisotopicMass : 112.100048 |
CLogP : -0.7232 |
CLogS : -1.276 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 96.06 |
Relative PSA : 0.31793 |
PolarSurfaceArea : 52.04 |
Druglikeness : -2.0075 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.13495 |
Molecular Complexity : 0.65976 |
Fragments : 3 |
Non HAtoms : 8 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |