5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)

C145H232F7N18O21S7-7 — CID 158361120

IUPAC5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)
SMILESCC(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-].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.C[C@@H]1CN(c2cccc(NCCCCCN)c2)C[C@H](C)O1.N#Cc1ccc(NCCCCCN)cc1.NC1CCC(CNc2ccc(F)c(OC(F)(F)F)c2)CC1.NC1CCC(CNc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1.NCCCCCNc1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H22F3N3O2.C21H34N2.C20H32N2O2.C17H29N3O.C15H25N3O.C14H18F4N2O.C12H17N3.3C4H10O2S.4C3H8O2S/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;1-14-12-20(13-15(2)21-14)17-8-6-7-16(11-17)19-10-5-3-4-9-18;16-7-2-1-3-8-17-14-5-4-6-15(13-14)18-9-11-19-12-10-18;15-12-6-5-11(7-13(12)21-14(16,17)18)20-8-9-1-3-10(19)4-2-9;13-8-2-1-3-9-15-12-6-4-11(10-14)5-7-12;3*1-4(2,3)7(5)6;4*1-3(2)6(4)5/h3-4,7-11,13,15,27H,1-2,5-6,12,26H2;8-9,12-13,15-17,19,21,23H,3-7,10-11,14,22H2,1-2H3;7-10,14-17,20,22H,3-6,11-13,21H2,1-2H3;6-8,11,14-15,19H,3-5,9-10,12-13,18H2,1-2H3;4-6,13,17H,1-3,7-12,16H2;5-7,9-10,20H,1-4,8,19H2;4-7,15H,1-3,8-9,13H2;3*1-3H3,(H,5,6);4*3H,1-2H3,(H,4,5)/p-7/t;;;14-,15+;;;;;;;;;;
InChIKeyXIXQDGDJZKNQTI-JUEUXMQQSA-G
MW2921.01 g/mol
LogP27.29
Rot. Bonds41

About 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)

5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate) (PubChem CID 158361120) has the molecular formula C145H232F7N18O21S7-7 and a molecular weight of 2921.01 g/mol. Its IUPAC name is 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate).

Molecular Properties

Compound Name5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)
PubChem CID158361120
Molecular FormulaC145H232F7N18O21S7-7
Molecular Weight2921.01 g/mol
Exact Mass2918.56
IUPAC Name5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)
SMILESCC(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-].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.C[C@@H]1CN(c2cccc(NCCCCCN)c2)C[C@H](C)O1.N#Cc1ccc(NCCCCCN)cc1.NC1CCC(CNc2ccc(F)c(OC(F)(F)F)c2)CC1.NC1CCC(CNc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1.NCCCCCNc1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H22F3N3O2.C21H34N2.C20H32N2O2.C17H29N3O.C15H25N3O.C14H18F4N2O.C12H17N3.3C4H10O2S.4C3H8O2S/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;1-14-12-20(13-15(2)21-14)17-8-6-7-16(11-17)19-10-5-3-4-9-18;16-7-2-1-3-8-17-14-5-4-6-15(13-14)18-9-11-19-12-10-18;15-12-6-5-11(7-13(12)21-14(16,17)18)20-8-9-1-3-10(19)4-2-9;13-8-2-1-3-9-15-12-6-4-11(10-14)5-7-12;3*1-4(2,3)7(5)6;4*1-3(2)6(4)5/h3-4,7-11,13,15,27H,1-2,5-6,12,26H2;8-9,12-13,15-17,19,21,23H,3-7,10-11,14,22H2,1-2H3;7-10,14-17,20,22H,3-6,11-13,21H2,1-2H3;6-8,11,14-15,19H,3-5,9-10,12-13,18H2,1-2H3;4-6,13,17H,1-3,7-12,16H2;5-7,9-10,20H,1-4,8,19H2;4-7,15H,1-3,8-9,13H2;3*1-3H3,(H,5,6);4*3H,1-2H3,(H,4,5)/p-7/t;;;14-,15+;;;;;;;;;;
InChIKeyXIXQDGDJZKNQTI-JUEUXMQQSA-G
XLogP27.29
TPSA661.06 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds41
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002921.01
LogP ≤ 527.29
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)?
The IUPAC name of 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate) (CID 158361120) is 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate).
What is the SMILES notation for 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)?
The canonical SMILES for 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate) is 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-].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.C[C@@H]1CN(c2cccc(NCCCCCN)c2)C[C@H](C)O1.N#Cc1ccc(NCCCCCN)cc1.NC1CCC(CNc2ccc(F)c(OC(F)(F)F)c2)CC1.NC1CCC(CNc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1.NCCCCCNc1cccc(N2CCOCC2)c1.
What is the InChIKey of 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)?
The InChIKey is XIXQDGDJZKNQTI-JUEUXMQQSA-G. The full InChI is InChI=1S/C22H22F3N3O2.C21H34N2.C20H32N2O2.C17H29N3O.C15H25N3O.C14H18F4N2O.C12H17N3.3C4H10O2S.4C3H8O2S/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;1-14-12-20(13-15(2)21-14)17-8-6-7-16(11-17)19-10-5-3-4-9-18;16-7-2-1-3-8-17-14-5-4-6-15(13-14)18-9-11-19-12-10-18;15-12-6-5-11(7-13(12)21-14(16,17)18)20-8-9-1-3-10(19)4-2-9;13-8-2-1-3-9-15-12-6-4-11(10-14)5-7-12;3*1-4(2,3)7(5)6;4*1-3(2)6(4)5/h3-4,7-11,13,15,27H,1-2,5-6,12,26H2;8-9,12-13,15-17,19,21,23H,3-7,10-11,14,22H2,1-2H3;7-10,14-17,20,22H,3-6,11-13,21H2,1-2H3;6-8,11,14-15,19H,3-5,9-10,12-13,18H2,1-2H3;4-6,13,17H,1-3,7-12,16H2;5-7,9-10,20H,1-4,8,19H2;4-7,15H,1-3,8-9,13H2;3*1-3H3,(H,5,6);4*3H,1-2H3,(H,4,5)/p-7/t;;;14-,15+;;;;;;;;;;.
What are the key properties of 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate)?
5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate) has a molecular weight of 2921.01 g/mol, XLogP of 27.29, 41 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminocyclohexyl)methylamino]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclohexyl)aniline;N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethyloxan-4-yl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-4-fluoro-3-(trifluoromethoxy)aniline;4-(5-aminopentylamino)benzonitrile;N'-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine;tris(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;tetrakis(propane-2-sulfinate) is sourced from PubChem (CID 158361120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).