Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

898770 40 6 | Cheminformatics

Chemical : (2,5-Dimethylphenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone

Casrn : 898770-40-6

MolName : (2,5-Dimethylphenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone

MolecularFormula : C20H23NO

Smiles : Cc1cc(C(c2cc(CN3CCCC3)ccc2)=O)c(C)cc1

InChI : InChI=1S/C20H23NO/c1-15-8-9-16(2)19(12-15)20(22)18-7-5-6-17(13-18)14-21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3

InChIK : UAMGRWVIOSAPKL-UHFFFAOYSA-N

CanonicalSyTyLFy : da147ef029b002c0

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 : 0.54545

Molecula Flexibility : 0.52752

Molecular Complexity : 0.70898

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
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-99-2nonenonelowC12H27Al198.328-22.009
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-49-2nonenonenoneC7H14O114.187-9.3679
100-74-3highnonehighC6H13NO115.1753.7593
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-39-0highhighnoneC7H7Br171.037-7.8241
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100020-94-8highnonelowC12H17OCl212.719-11.962
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100-13-0nonenonelowC8H7NO2149.149-10.212
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-21-0highnonehighC8H6O4166.132-1.8442
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000-30-2nonenonehighC9H16O140.225-7.4662
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-07-2highhighlowC8H7O2Cl170.595-10.49
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100-96-9highnonenoneC7H10N2O138.169-1.7412
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100-64-1highhighnoneC6H11NO113.159-6.4182
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100-46-9nonenonenoneC7H9N107.155-2.0712
100-68-5nonenonenoneC7H8S124.207-1.735
100-28-7highlowlowC7H4N2O3164.12-21.552
100-92-5nonenonenoneC11H17N163.2631.1672
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216