Chemical : (1S,2S)-1,2-Bis(2-chlorophenyl)ethane-1,2-diamine--hydrogen chloride (1/2)
Casrn : 1052707-24-0 |
MolName : (1S,2S)-1,2-Bis(2-chlorophenyl)ethane-1,2-diamine--hydrogen chloride (1/2) |
MolecularFormula : C14H14N2Cl2.HCl.HCl |
Smiles : N[C@H]([C@H](c(cccc1)c1Cl)N)c(cccc1)c1Cl.Cl.Cl |
InChI : InChI=1S/C14H14Cl2N2.2ClH/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16;;/h1-8,13-14H,17-18H2;2*1H/t13-,14-;;/m0../s1 |
InChIK : YXGVUHANCVCDJJ-AXEKQOJOSA-N |
CanonicalSyTyLFy : 8e0828c01591614a |
TotalMolweight : 354.107 |
Molweight : 281.185 |
MonoisotopicMass : 280.053402 |
CLogP : 2.1372 |
CLogS : -3.782 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 205.9 |
Relative PSA : 0.14832 |
PolarSurfaceArea : 52.04 |
Druglikeness : -1.0718 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.43379 |
Molecular Complexity : 0.73701 |
Fragments : 3 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 9 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
2 Click to Load Molecule - (1S,2S)-1,2-Bis(2-chlorophenyl)ethane-1,2-diamine--hydrogen chloride (1/2)
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