Chemical : (2,4-Dimethylphenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone
Casrn : 898774-59-9 |
MolName : (2,4-Dimethylphenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C20H23NO |
Smiles : Cc(cc1)cc(C)c1C(c1c(CN2CCCC2)cccc1)=O |
InChI : InChI=1S/C20H23NO/c1-15-9-10-18(16(2)13-15)20(22)19-8-4-3-7-17(19)14-21-11-5-6-12-21/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3 |
InChIK : XIGFPSWESPRWPJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2ca86d4eb13db0f2 |
TotalMolweight : 293.409 |
Molweight : 293.409 |
MonoisotopicMass : 293.177964 |
CLogP : 3.8913 |
CLogS : -4.604 |
H Acceptors : 2 |
TotalSurfaceArea : 240.89 |
Relative PSA : 0.06887 |
PolarSurfaceArea : 20.31 |
Druglikeness : 2.6348 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.5315 |
Molecular Complexity : 0.71956 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
2 Click to Load Molecule - (2,4-Dimethylphenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone
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