Chemical : (2,5-Dimethylphenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone
Casrn : 898774-61-3 |
MolName : (2,5-Dimethylphenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C20H23NO |
Smiles : Cc1cc(C(c2c(CN3CCCC3)cccc2)=O)c(C)cc1 |
InChI : InChI=1S/C20H23NO/c1-15-9-10-16(2)19(13-15)20(22)18-8-4-3-7-17(18)14-21-11-5-6-12-21/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3 |
InChIK : MUXAUBHSPXASIL-UHFFFAOYSA-N |
CanonicalSyTyLFy : a8b01a004a118a28 |
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 : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.5315 |
Molecular Complexity : 0.73114 |
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 |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
2 Click to Load Molecule - (2,5-Dimethylphenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone
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