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449758 16 1 | Cheminformatics

Chemical : (2-(1H-IMIDAZOL-2-YL)PHENYL)METHANAMINE

Casrn : 449758-16-1

MolName : (2-(1H-IMIDAZOL-2-YL)PHENYL)METHANAMINE

MolecularFormula : C10H11N3

Smiles : NCc(cccc1)c1-c1ncc[nH]1

InChI : InChI=1S/C10H11N3/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-6H,7,11H2,(H,12,13)

InChIK : IRPDMVRGNZBTMZ-UHFFFAOYSA-N

CanonicalSyTyLFy : 5e36bc820195380d

TotalMolweight : 173.218

Molweight : 173.218

MonoisotopicMass : 173.095297

CLogP : 0.4677

CLogS : -2.536

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 143.63

Relative PSA : 0.28009

PolarSurfaceArea : 54.7

Druglikeness : -0.27776

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.53846

Molecula Flexibility : 0.41852

Molecular Complexity : 0.655

Fragments : 1

Non HAtoms : 13

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 2

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 2

BasicNitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-55-0nonenonenoneC6H7NO109.128-1.9045
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-50-5nonenonehighC7H10O110.155-9.6048
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100033-28-1lownonehighC6H9N7179.186-2.3035
100-68-5nonenonenoneC7H8S124.207-1.735
100-61-8highnonenoneC7H9N107.155-0.23765
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-47-0highnonehighC7H5N103.124-6.0498
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-21-0highnonehighC8H6O4166.132-1.8442
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-40-3nonenonehighC8H12108.183-9.1684
100009-23-2nonenonehighC17H22226.362-9.7346
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-65-2highnonenoneC6H7NO109.128-1.548
1000-82-4lowhighhighC2H6N2O290.08160.41759
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-12-9nonenonenoneC8H9NO2151.164-7.7443