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90266 69 6 | Cheminformatics

Chemical : (1Z)-1-{[4-(Diethylamino)phenyl]imino}-1H-isoindol-3-amine

Casrn : 90266-69-6

MolName : (1Z)-1-{[4-(Diethylamino)phenyl]imino}-1H-isoindol-3-amine

MolecularFormula : C18H20N4

Smiles : CCN(CC)c(cc1)ccc1/N=C(/c1c2cccc1)\N=C2N

InChI : InChI=1S/C18H20N4/c1-3-22(4-2)14-11-9-13(10-12-14)20-18-16-8-6-5-7-15(16)17(19)21-18/h5-12H,3-4H2,1-2H3,(H2,19,20,21)

InChIK : FGWLNCMBXPMJCM-UHFFFAOYSA-N

CanonicalSyTyLFy : 74a15e625cd306d0

TotalMolweight : 292.385

Molweight : 292.385

MonoisotopicMass : 292.168796

CLogP : 2.3988

CLogS : -3.981

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 236.32

Relative PSA : 0.17705

PolarSurfaceArea : 53.98

Druglikeness : 2.0829

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : low

Nasty Functions :

Shape Index : 0.59091

Molecula Flexibility : 0.42875

Molecular Complexity : 0.75903

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 4

Amines : 1

Aromatic Amines : 1

BasicNitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-64-1highhighnoneC6H11NO113.159-6.4182
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100033-28-1lownonehighC6H9N7179.186-2.3035
100-99-2nonenonelowC12H27Al198.328-22.009
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-79-8nonelownoneC6H12O3132.158-9.8672
100-47-0highnonehighC7H5N103.124-6.0498
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-53-8nonehighhighC7H8S124.207-6.3177
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-40-3nonenonehighC8H12108.183-9.1684
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-76-5nonenonehighC7H13N111.1873.5517
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-69-6nonenonenoneC7H7N105.14-4.4598
100-28-7highlowlowC7H4N2O3164.12-21.552
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100012-67-7highhighhighC12H12O5236.222-19.846
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000284-53-6nonenonehighC18H36O2284.482-15.583
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-46-9nonenonenoneC7H9N107.155-2.0712
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100-17-4nonenonenoneC7H7NO3153.137-7.2945