Chemical : 4-(Methanesulfonyl)-3-(3-methylpiperidin-1-yl)aniline
Casrn : 1000018-39-2 |
MolName : 4-(Methanesulfonyl)-3-(3-methylpiperidin-1-yl)aniline |
MolecularFormula : C13H20N2O2S |
Smiles : CC(CCC1)CN1c(cc(cc1)N)c1S(C)(=O)=O |
InChI : InChI=1S/C13H20N2O2S/c1-10-4-3-7-15(9-10)12-8-11(14)5-6-13(12)18(2,16)17/h5-6,8,10H,3-4,7,9,14H2,1-2H3/t10-/m0/s1 |
InChIK : CFXUFCWEYPFZRN-JTQLQIEISA-N |
CanonicalSyTyLFy : 4081aa1c1ae8466e |
TotalMolweight : 268.38 |
Molweight : 268.38 |
MonoisotopicMass : 268.124548 |
CLogP : 1.0866 |
CLogS : -3.261 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 199.22 |
Relative PSA : 0.23793 |
PolarSurfaceArea : 71.78 |
Druglikeness : 1.9315 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.43396 |
Molecular Complexity : 0.75619 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
Amines : 2 |
Aromatic Amines : 2 |
StereoCon : racemate |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |