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57830 29 2 | Cheminformatics

Chemical : (2-(2-Dimethylaminoethyl)(p-hydroxybenzyl)amino)pyridine

Casrn : 57830-29-2

MolName : (2-(2-Dimethylaminoethyl)(p-hydroxybenzyl)amino)pyridine

MolecularFormula : C16H21N3O

Smiles : CN(C)CCc1c(CNc2ncccc2)ccc(O)c1

InChI : InChI=1S/C16H21N3O/c1-19(2)10-8-13-11-15(20)7-6-14(13)12-18-16-5-3-4-9-17-16/h3-7,9,11,20H,8,10,12H2,1-2H3,(H,17,18)

InChIK : MLZJQYLMBLQQRV-UHFFFAOYSA-N

CanonicalSyTyLFy : de315611b91e0b90

TotalMolweight : 271.363

Molweight : 271.363

MonoisotopicMass : 271.168462

CLogP : 1.7825

CLogS : -2.059

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 225.69

Relative PSA : 0.17316

PolarSurfaceArea : 48.39

Druglikeness : 3.2643

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Molecula Flexibility : 0.53105

Molecular Complexity : 0.69646

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 6

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 1

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-69-6nonenonenoneC7H7N105.14-4.4598
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-79-8nonelownoneC6H12O3132.158-9.8672
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-51-6highhighhighC7H8O108.14-2.2456
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000-63-1nonenonehighC8H18O130.23-19.78
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-13-0nonenonelowC8H7NO2149.149-10.212
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100-76-5nonenonehighC7H13N111.1873.5517
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100020-95-9highnonelowC12H17OCl212.719-11.962
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-09-4nonenonenoneC8H8O3152.149-1.597
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100020-94-8highnonelowC12H17OCl212.719-11.962
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000000-13-4highhighhighC21H28O12472.441-0.17986
100-49-2nonenonenoneC7H14O114.187-9.3679
1000284-35-4nonenonehighC16H24O4280.363-11.936
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100-92-5nonenonenoneC11H17N163.2631.1672
100012-67-7highhighhighC12H12O5236.222-19.846
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-52-7highhighhighC7H6O106.124-4.225
100-28-7highlowlowC7H4N2O3164.12-21.552