Chemical : (1R)-1-(Pyridin-3-yl)ethan-1-amine--hydrogen chloride (1/2)
Casrn : 40154-75-4 |
MolName : (1R)-1-(Pyridin-3-yl)ethan-1-amine--hydrogen chloride (1/2) |
MolecularFormula : HCl.HCl.C7H10N2 |
Smiles : C[C@H](c1cccnc1)N.Cl.Cl |
InChI : InChI=1S/C7H10N2.2ClH/c1-6(8)7-3-2-4-9-5-7;;/h2-6H,8H2,1H3;2*1H/t6-;;/m1../s1 |
InChIK : FSDMOCFYBMVHLU-QYCVXMPOSA-N |
CanonicalSyTyLFy : ba03e989ac48ad53 |
TotalMolweight : 195.092 |
Molweight : 122.17 |
MonoisotopicMass : 122.084398 |
CLogP : -0.0497 |
CLogS : -0.852 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 105.3 |
Relative PSA : 0.24919 |
PolarSurfaceArea : 38.91 |
Druglikeness : -1.551 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.45913 |
Molecular Complexity : 0.7083 |
Fragments : 3 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |