4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C91H97BBr4Cl3FN20O8 — CID 161150655

About 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 161150655) has the molecular formula C91H97BBr4Cl3FN20O8 and a molecular weight of 2054.69 g/mol. Its IUPAC name is 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

• Compound Name: 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• PubChem CID: 161150655
• Molecular Formula: C91H97BBr4Cl3FN20O8
• Molecular Weight: 2054.69 g/mol
• Exact Mass: 2048.37
• IUPAC Name: 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• SMILES: Brc1ccc2ncn(C3CC3)c2c1.CC1(C)OB(c2ccc3ncn(C4CC4)c3c2)OC1(C)C.Clc1ccc(Nc2cc(-c3ccc4ncn(C5CC5)c4c3)nc(N3CCOCC3)n2)cc1.Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.NC1CC1.Nc1ccc(Br)cc1NC1CC1.O=[N+]([O-])c1ccc(Br)cc1F.O=[N+]([O-])c1ccc(Br)cc1NC1CC1
• InChI: InChI=1S/C24H23ClN6O.C16H21BN2O2.C14H14Cl2N4O.C10H9BrN2.C9H9BrN2O2.C9H11BrN2.C6H3BrFNO2.C3H7N/c25-17-2-4-18(5-3-17)27-23-14-21(28-24(29-23)30-9-11-32-12-10-30)16-1-8-20-22(13-16)31(15-26-20)19-6-7-19;1-15(2)16(3,4)21-17(20-15)11-5-8-13-14(9-11)19(10-18-13)12-6-7-12;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;11-7-1-4-9-10(5-7)13(6-12-9)8-2-3-8;10-6-1-4-9(12(13)14)8(5-6)11-7-2-3-7;10-6-1-4-8(11)9(5-6)12-7-2-3-7;7-4-1-2-6(9(10)11)5(8)3-4;4-3-1-2-3/h1-5,8,13-15,19H,6-7,9-12H2,(H,27,28,29);5,8-10,12H,6-7H2,1-4H3;1-4,9H,5-8H2,(H,17,18,19);1,4-6,8H,2-3H2;1,4-5,7,11H,2-3H2;1,4-5,7,12H,2-3,11H2;1-3H;3H,1-2,4H2
• InChIKey: UOQCGBWJETVWEV-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 334.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.69
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The IUPAC name of 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 161150655) is 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

What is the SMILES notation for 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The canonical SMILES for 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Brc1ccc2ncn(C3CC3)c2c1.CC1(C)OB(c2ccc3ncn(C4CC4)c3c2)OC1(C)C.Clc1ccc(Nc2cc(-c3ccc4ncn(C5CC5)c4c3)nc(N3CCOCC3)n2)cc1.Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.NC1CC1.Nc1ccc(Br)cc1NC1CC1.O=[N+]([O-])c1ccc(Br)cc1F.O=[N+]([O-])c1ccc(Br)cc1NC1CC1.

What is the InChIKey of 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The InChIKey is UOQCGBWJETVWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O.C16H21BN2O2.C14H14Cl2N4O.C10H9BrN2.C9H9BrN2O2.C9H11BrN2.C6H3BrFNO2.C3H7N/c25-17-2-4-18(5-3-17)27-23-14-21(28-24(29-23)30-9-11-32-12-10-30)16-1-8-20-22(13-16)31(15-26-20)19-6-7-19;1-15(2)16(3,4)21-17(20-15)11-5-8-13-14(9-11)19(10-18-13)12-6-7-12;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;11-7-1-4-9-10(5-7)13(6-12-9)8-2-3-8;10-6-1-4-9(12(13)14)8(5-6)11-7-2-3-7;10-6-1-4-8(11)9(5-6)12-7-2-3-7;7-4-1-2-6(9(10)11)5(8)3-4;4-3-1-2-3/h1-5,8,13-15,19H,6-7,9-12H2,(H,27,28,29);5,8-10,12H,6-7H2,1-4H3;1-4,9H,5-8H2,(H,17,18,19);1,4-6,8H,2-3H2;1,4-5,7,11H,2-3H2;1,4-5,7,12H,2-3,11H2;1-3H;3H,1-2,4H2.

What are the key properties of 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 2054.69 g/mol, XLogP of 22.37, 17 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 161150655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).