3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C87H103BBr5FN12O12 — CID 158587888

IUPAC3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESBrc1ccc2ncn(CCOC3CCCC3)c2c1.CC1(C)OB(c2ccc3ncn(CCOC4CCCC4)c3c2)OC1(C)C.Cc1ccc(-c2ccc3ncn(CCOC4CCCC4)c3c2)nc1.Nc1ccc(Br)cc1CCCO.O=[N+]([O-])c1ccc(Br)cc1CCCO.O=[N+]([O-])c1ccc(Br)cc1F.OCCn1cnc2ccc(Br)cc21
InChIInChI=1S/C20H29BN2O3.C20H23N3O.C14H17BrN2O.C9H9BrN2O.C9H10BrNO3.C9H12BrNO.C6H3BrFNO2/c1-19(2)20(3,4)26-21(25-19)15-9-10-17-18(13-15)23(14-22-17)11-12-24-16-7-5-6-8-16;1-15-6-8-18(21-13-15)16-7-9-19-20(12-16)23(14-22-19)10-11-24-17-4-2-3-5-17;15-11-5-6-13-14(9-11)17(10-16-13)7-8-18-12-3-1-2-4-12;10-7-1-2-8-9(5-7)12(3-4-13)6-11-8;10-8-3-4-9(11(13)14)7(6-8)2-1-5-12;10-8-3-4-9(11)7(6-8)2-1-5-12;7-4-1-2-6(9(10)11)5(8)3-4/h9-10,13-14,16H,5-8,11-12H2,1-4H3;6-9,12-14,17H,2-5,10-11H2,1H3;5-6,9-10,12H,1-4,7-8H2;1-2,5-6,13H,3-4H2;3-4,6,12H,1-2,5H2;3-4,6,12H,1-2,5,11H2;1-3H
InChIKeyHUBBQQLOHLVIEI-UHFFFAOYSA-N
MW1938.18 g/mol
LogP19.94
Rot. Bonds24

About 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 158587888) has the molecular formula C87H103BBr5FN12O12 and a molecular weight of 1938.18 g/mol. Its IUPAC name is 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID158587888
Molecular FormulaC87H103BBr5FN12O12
Molecular Weight1938.18 g/mol
Exact Mass1932.38
IUPAC Name3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESBrc1ccc2ncn(CCOC3CCCC3)c2c1.CC1(C)OB(c2ccc3ncn(CCOC4CCCC4)c3c2)OC1(C)C.Cc1ccc(-c2ccc3ncn(CCOC4CCCC4)c3c2)nc1.Nc1ccc(Br)cc1CCCO.O=[N+]([O-])c1ccc(Br)cc1CCCO.O=[N+]([O-])c1ccc(Br)cc1F.OCCn1cnc2ccc(Br)cc21
InChIInChI=1S/C20H29BN2O3.C20H23N3O.C14H17BrN2O.C9H9BrN2O.C9H10BrNO3.C9H12BrNO.C6H3BrFNO2/c1-19(2)20(3,4)26-21(25-19)15-9-10-17-18(13-15)23(14-22-17)11-12-24-16-7-5-6-8-16;1-15-6-8-18(21-13-15)16-7-9-19-20(12-16)23(14-22-19)10-11-24-17-4-2-3-5-17;15-11-5-6-13-14(9-11)17(10-16-13)7-8-18-12-3-1-2-4-12;10-7-1-2-8-9(5-7)12(3-4-13)6-11-8;10-8-3-4-9(11(13)14)7(6-8)2-1-5-12;10-8-3-4-9(11)7(6-8)2-1-5-12;7-4-1-2-6(9(10)11)5(8)3-4/h9-10,13-14,16H,5-8,11-12H2,1-4H3;6-9,12-14,17H,2-5,10-11H2,1H3;5-6,9-10,12H,1-4,7-8H2;1-2,5-6,13H,3-4H2;3-4,6,12H,1-2,5H2;3-4,6,12H,1-2,5,11H2;1-3H
InChIKeyHUBBQQLOHLVIEI-UHFFFAOYSA-N
XLogP19.94
TPSA303.31 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.18
LogP ≤ 519.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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'}

Analyze 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole with MolForge

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Related Compounds

3-(2-Amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(4-methylphenyl)imidazo[4,5-b]pyridine;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 157984257
5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine
CID 158021153
4-(2-Amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol;methane
CID 159676043
4-(2-Amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol
CID 161050042

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 158587888) is 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Brc1ccc2ncn(CCOC3CCCC3)c2c1.CC1(C)OB(c2ccc3ncn(CCOC4CCCC4)c3c2)OC1(C)C.Cc1ccc(-c2ccc3ncn(CCOC4CCCC4)c3c2)nc1.Nc1ccc(Br)cc1CCCO.O=[N+]([O-])c1ccc(Br)cc1CCCO.O=[N+]([O-])c1ccc(Br)cc1F.OCCn1cnc2ccc(Br)cc21.
What is the InChIKey of 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is HUBBQQLOHLVIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN2O3.C20H23N3O.C14H17BrN2O.C9H9BrN2O.C9H10BrNO3.C9H12BrNO.C6H3BrFNO2/c1-19(2)20(3,4)26-21(25-19)15-9-10-17-18(13-15)23(14-22-17)11-12-24-16-7-5-6-8-16;1-15-6-8-18(21-13-15)16-7-9-19-20(12-16)23(14-22-19)10-11-24-17-4-2-3-5-17;15-11-5-6-13-14(9-11)17(10-16-13)7-8-18-12-3-1-2-4-12;10-7-1-2-8-9(5-7)12(3-4-13)6-11-8;10-8-3-4-9(11(13)14)7(6-8)2-1-5-12;10-8-3-4-9(11)7(6-8)2-1-5-12;7-4-1-2-6(9(10)11)5(8)3-4/h9-10,13-14,16H,5-8,11-12H2,1-4H3;6-9,12-14,17H,2-5,10-11H2,1H3;5-6,9-10,12H,1-4,7-8H2;1-2,5-6,13H,3-4H2;3-4,6,12H,1-2,5H2;3-4,6,12H,1-2,5,11H2;1-3H.
What are the key properties of 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 1938.18 g/mol, XLogP of 19.94, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 158587888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).