Chemical : (2E)-N-{[(~2~H_7_)Naphthalen-1-yl]methyl}-3-(tributylstannyl)prop-2-en-1-amine
Casrn : 1310383-84-6 |
MolName : (2E)-N-{[(~2~H_7_)Naphthalen-1-yl]methyl}-3-(tributylstannyl)prop-2-en-1-amine |
MolecularFormula : C26H34ND7Sn |
Smiles : [2H]c1c([2H])c([2H])c(c(CNC/C=C/[Sn](CCCC)(CCCC)CCCC)c([2H])c([2H])c2[2H])c2c1[2H] |
InChI : InChI=1S/C14H14N.3C4H9.Sn/c1-2-10-15-11-13-8-5-7-12-6-3-4-9-14(12)13;3*1-3-4-2;/h1-9,15H,10-11H2;3*1,3-4H2,2H3;/i3D,4D,5D,6D,7D,8D,9D;;;; |
InChIK : KTHCFCJLUZMISU-OBRQZUGNSA-N |
CanonicalSyTyLFy : 40e841e5a30d7112 |
TotalMolweight : 493.372 |
Molweight : 493.372 |
MonoisotopicMass : 494.269324 |
CLogP : 8.0277 |
CLogS : -12.39 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 347.46 |
Relative PSA : 0.032982 |
PolarSurfaceArea : 12.03 |
Druglikeness : -5.032 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : unwanted atom |
Shape Index : 0.45714 |
Molecula Flexibility : 0.6425 |
Molecular Complexity : 0.89559 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 9 |
Metal Atoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 14 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 15 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
2 Click to Load Molecule - (2E)-N-{[(~2~H_7_)Naphthalen-1-yl]methyl}-3-(tributylstannyl)prop-2-en-1-amine
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