4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)

C130H165F7N15O18S6-5 — CID 158824646

IUPAC4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(OC(F)(F)F)c2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(Oc2ccc(NCc3ccc(N)cc3)cc2)CC(C)O1.CC1CCCC(c2ccc(NCc3ccc(N)cc3)cc2)C1C.N#Cc1ccc(NCc2ccc(N)cc2)cc1.Nc1ccc(CNc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.Nc1ccc(CNc2cccc(N3CCOCC3)c2)cc1
InChIInChI=1S/C22H16F3N3O2.C21H28N2.C20H26N2O2.C18H20F4N2O3S.C17H21N3O.C14H13N3.3C4H10O2S.2C3H8O2S/c23-22(24,25)14-3-8-17(9-4-14)28-20(29)18-10-7-16(11-19(18)21(28)30)27-12-13-1-5-15(26)6-2-13;1-15-4-3-5-21(16(15)2)18-8-12-20(13-9-18)23-14-17-6-10-19(22)11-7-17;1-14-11-20(12-15(2)23-14)24-19-9-7-18(8-10-19)22-13-16-3-5-17(21)6-4-16;1-17(2,3)28(25,26)24-13-6-4-12(5-7-13)11-23-14-8-9-15(19)16(10-14)27-18(20,21)22;18-15-6-4-14(5-7-15)13-19-16-2-1-3-17(12-16)20-8-10-21-11-9-20;15-9-11-3-7-14(8-4-11)17-10-12-1-5-13(16)6-2-12;3*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h1-11,27H,12,26H2;6-13,15-16,21,23H,3-5,14,22H2,1-2H3;3-10,14-15,20,22H,11-13,21H2,1-2H3;4-10,23-24H,11H2,1-3H3;1-7,12,19H,8-11,13,18H2;1-8,17H,10,16H2;3*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5
InChIKeyZCVUXDMEEAYRGF-UHFFFAOYSA-I
MW2551.22 g/mol
LogP27.22
Rot. Bonds28

About 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)

4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) (PubChem CID 158824646) has the molecular formula C130H165F7N15O18S6-5 and a molecular weight of 2551.22 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate).

Molecular Properties

Compound Name4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)
PubChem CID158824646
Molecular FormulaC130H165F7N15O18S6-5
Molecular Weight2551.22 g/mol
Exact Mass2549.07
IUPAC Name4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(OC(F)(F)F)c2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(Oc2ccc(NCc3ccc(N)cc3)cc2)CC(C)O1.CC1CCCC(c2ccc(NCc3ccc(N)cc3)cc2)C1C.N#Cc1ccc(NCc2ccc(N)cc2)cc1.Nc1ccc(CNc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.Nc1ccc(CNc2cccc(N3CCOCC3)c2)cc1
InChIInChI=1S/C22H16F3N3O2.C21H28N2.C20H26N2O2.C18H20F4N2O3S.C17H21N3O.C14H13N3.3C4H10O2S.2C3H8O2S/c23-22(24,25)14-3-8-17(9-4-14)28-20(29)18-10-7-16(11-19(18)21(28)30)27-12-13-1-5-15(26)6-2-13;1-15-4-3-5-21(16(15)2)18-8-12-20(13-9-18)23-14-17-6-10-19(22)11-7-17;1-14-11-20(12-15(2)23-14)24-19-9-7-18(8-10-19)22-13-16-3-5-17(21)6-4-16;1-17(2,3)28(25,26)24-13-6-4-12(5-7-13)11-23-14-8-9-15(19)16(10-14)27-18(20,21)22;18-15-6-4-14(5-7-15)13-19-16-2-1-3-17(12-16)20-8-10-21-11-9-20;15-9-11-3-7-14(8-4-11)17-10-12-1-5-13(16)6-2-12;3*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h1-11,27H,12,26H2;6-13,15-16,21,23H,3-5,14,22H2,1-2H3;3-10,14-15,20,22H,11-13,21H2,1-2H3;4-10,23-24H,11H2,1-3H3;1-7,12,19H,8-11,13,18H2;1-8,17H,10,16H2;3*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5
InChIKeyZCVUXDMEEAYRGF-UHFFFAOYSA-I
XLogP27.22
TPSA550.43 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002551.22
LogP ≤ 527.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)?
The IUPAC name of 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) (CID 158824646) is 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate).
What is the SMILES notation for 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)?
The canonical SMILES for 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) is CC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(OC(F)(F)F)c2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(Oc2ccc(NCc3ccc(N)cc3)cc2)CC(C)O1.CC1CCCC(c2ccc(NCc3ccc(N)cc3)cc2)C1C.N#Cc1ccc(NCc2ccc(N)cc2)cc1.Nc1ccc(CNc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.Nc1ccc(CNc2cccc(N3CCOCC3)c2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)?
The InChIKey is ZCVUXDMEEAYRGF-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H16F3N3O2.C21H28N2.C20H26N2O2.C18H20F4N2O3S.C17H21N3O.C14H13N3.3C4H10O2S.2C3H8O2S/c23-22(24,25)14-3-8-17(9-4-14)28-20(29)18-10-7-16(11-19(18)21(28)30)27-12-13-1-5-15(26)6-2-13;1-15-4-3-5-21(16(15)2)18-8-12-20(13-9-18)23-14-17-6-10-19(22)11-7-17;1-14-11-20(12-15(2)23-14)24-19-9-7-18(8-10-19)22-13-16-3-5-17(21)6-4-16;1-17(2,3)28(25,26)24-13-6-4-12(5-7-13)11-23-14-8-9-15(19)16(10-14)27-18(20,21)22;18-15-6-4-14(5-7-15)13-19-16-2-1-3-17(12-16)20-8-10-21-11-9-20;15-9-11-3-7-14(8-4-11)17-10-12-1-5-13(16)6-2-12;3*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h1-11,27H,12,26H2;6-13,15-16,21,23H,3-5,14,22H2,1-2H3;3-10,14-15,20,22H,11-13,21H2,1-2H3;4-10,23-24H,11H2,1-3H3;1-7,12,19H,8-11,13,18H2;1-8,17H,10,16H2;3*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5.
What are the key properties of 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)?
4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) has a molecular weight of 2551.22 g/mol, XLogP of 27.22, 28 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methylamino]benzonitrile;5-[(4-aminophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminophenyl)methyl]-3-morpholin-4-ylaniline;4-[[4-(2,3-dimethylcyclohexyl)anilino]methyl]aniline;4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]aniline;N-[4-[[4-fluoro-3-(trifluoromethoxy)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate) is sourced from PubChem (CID 158824646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).