Chemical : (1E)-N'-tert-Butyl-2-chloro-N-(2-methylphenyl)prop-2-enimidamide--hydrogen chloride (1/1)
Casrn : 85801-97-4 |
MolName : (1E)-N'-tert-Butyl-2-chloro-N-(2-methylphenyl)prop-2-enimidamide--hydrogen chloride (1/1) |
MolecularFormula : C14H19N2Cl.HCl |
Smiles : CC(C)(C)/N=C(\C(Cl)=C)/Nc1c(C)cccc1.Cl |
InChI : InChI=1S/C14H19ClN2.ClH/c1-10-8-6-7-9-12(10)16-13(11(2)15)17-14(3,4)5;/h6-9H,2H2,1,3-5H3,(H,16,17);1H |
InChIK : PJCIBNLCACUWQF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 67381b8dd14bfbfc |
TotalMolweight : 287.233 |
Molweight : 250.772 |
MonoisotopicMass : 250.123675 |
CLogP : 3.7103 |
CLogS : -4.045 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 205.31 |
Relative PSA : 0.11188 |
PolarSurfaceArea : 24.39 |
Druglikeness : -5.1525 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.45459 |
Molecular Complexity : 0.61678 |
Fragments : 2 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
2 Click to Load Molecule - (1E)-N'-tert-Butyl-2-chloro-N-(2-methylphenyl)prop-2-enimidamide--hydrogen chloride (1/1)
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