[3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride

C90H116B2Br5Cl2F2NO17S4 — CID 159170615

IUPAC[3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride
SMILESBrB(Br)Br.CCO.CCOC(=O)Cc1ccc(CC)cc1C.CCOC(=O)Cc1ccc(CC)cc1O.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(Br)c2oc(F)cc2c1.CCc1ccc(/C=C(\SC)S(C)=O)c(C)c1.CCc1ccc(C=O)c(C)c1.CSCS(C)=O.Cl.Cl.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2oc(F)cc2c1
InChIInChI=1S/C21H20BrFO4.C13H18O2.C13H18OS2.C12H16O3.C10H12O.C9H6BrFO2.C7H10BNO2.C3H8OS2.C2H6O.BBr3.2ClH/c1-3-13-5-6-15(11-20(24)25-4-2)18(9-13)26-12-14-7-16-10-19(23)27-21(16)17(22)8-14;1-4-11-6-7-12(10(3)8-11)9-13(14)15-5-2;1-5-11-6-7-12(10(2)8-11)9-13(15-3)16(4)14;1-3-9-5-6-10(11(13)7-9)8-12(14)15-4-2;1-3-9-4-5-10(7-11)8(2)6-9;10-7-2-5(4-12)1-6-3-8(11)13-9(6)7;9-5-6-2-1-3-7(4-6)8(10)11;1-5-3-6(2)4;1-2-3;2-1(3)4;;/h5-10H,3-4,11-12H2,1-2H3;6-8H,4-5,9H2,1-3H3;6-9H,5H2,1-4H3;5-7,13H,3-4,8H2,1-2H3;4-7H,3H2,1-2H3;1-3,12H,4H2;1-4,10-11H,5,9H2;3H2,1-2H3;3H,2H2,1H3;;2*1H/b;;13-9+;;;;;;;;;
InChIKeyKNHQKFXPKHGIEA-VCNLAMLFSA-N
MW2142.22 g/mol
LogP21.61
Rot. Bonds26

About [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride

[3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride (PubChem CID 159170615) has the molecular formula C90H116B2Br5Cl2F2NO17S4 and a molecular weight of 2142.22 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride
PubChem CID159170615
Molecular FormulaC90H116B2Br5Cl2F2NO17S4
Molecular Weight2142.22 g/mol
Exact Mass2135.26
IUPAC Name[3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride
SMILESBrB(Br)Br.CCO.CCOC(=O)Cc1ccc(CC)cc1C.CCOC(=O)Cc1ccc(CC)cc1O.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(Br)c2oc(F)cc2c1.CCc1ccc(/C=C(\SC)S(C)=O)c(C)c1.CCc1ccc(C=O)c(C)c1.CSCS(C)=O.Cl.Cl.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2oc(F)cc2c1
InChIInChI=1S/C21H20BrFO4.C13H18O2.C13H18OS2.C12H16O3.C10H12O.C9H6BrFO2.C7H10BNO2.C3H8OS2.C2H6O.BBr3.2ClH/c1-3-13-5-6-15(11-20(24)25-4-2)18(9-13)26-12-14-7-16-10-19(23)27-21(16)17(22)8-14;1-4-11-6-7-12(10(3)8-11)9-13(14)15-5-2;1-5-11-6-7-12(10(2)8-11)9-13(15-3)16(4)14;1-3-9-5-6-10(11(13)7-9)8-12(14)15-4-2;1-3-9-4-5-10(7-11)8(2)6-9;10-7-2-5(4-12)1-6-3-8(11)13-9(6)7;9-5-6-2-1-3-7(4-6)8(10)11;1-5-3-6(2)4;1-2-3;2-1(3)4;;/h5-10H,3-4,11-12H2,1-2H3;6-8H,4-5,9H2,1-3H3;6-9H,5H2,1-4H3;5-7,13H,3-4,8H2,1-2H3;4-7H,3H2,1-2H3;1-3,12H,4H2;1-4,10-11H,5,9H2;3H2,1-2H3;3H,2H2,1H3;;2*1H/b;;13-9+;;;;;;;;;
InChIKeyKNHQKFXPKHGIEA-VCNLAMLFSA-N
XLogP21.61
TPSA292.79 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002142.22
LogP ≤ 521.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride with MolForge

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Related Compounds

lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride
CID 167658234
dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride
CID 159405498
CID 167668082
CID 167668082
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 156569861
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185
ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157188122
7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran
CID 139576520
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene
CID 159170617
ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 167669728
lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride
CID 157166455
CID 159441523
CID 159441523

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride?
The IUPAC name of [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride (CID 159170615) is [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride is BrB(Br)Br.CCO.CCOC(=O)Cc1ccc(CC)cc1C.CCOC(=O)Cc1ccc(CC)cc1O.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(Br)c2oc(F)cc2c1.CCc1ccc(/C=C(\SC)S(C)=O)c(C)c1.CCc1ccc(C=O)c(C)c1.CSCS(C)=O.Cl.Cl.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2oc(F)cc2c1.
What is the InChIKey of [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride?
The InChIKey is KNHQKFXPKHGIEA-VCNLAMLFSA-N. The full InChI is InChI=1S/C21H20BrFO4.C13H18O2.C13H18OS2.C12H16O3.C10H12O.C9H6BrFO2.C7H10BNO2.C3H8OS2.C2H6O.BBr3.2ClH/c1-3-13-5-6-15(11-20(24)25-4-2)18(9-13)26-12-14-7-16-10-19(23)27-21(16)17(22)8-14;1-4-11-6-7-12(10(3)8-11)9-13(14)15-5-2;1-5-11-6-7-12(10(2)8-11)9-13(15-3)16(4)14;1-3-9-5-6-10(11(13)7-9)8-12(14)15-4-2;1-3-9-4-5-10(7-11)8(2)6-9;10-7-2-5(4-12)1-6-3-8(11)13-9(6)7;9-5-6-2-1-3-7(4-6)8(10)11;1-5-3-6(2)4;1-2-3;2-1(3)4;;/h5-10H,3-4,11-12H2,1-2H3;6-8H,4-5,9H2,1-3H3;6-9H,5H2,1-4H3;5-7,13H,3-4,8H2,1-2H3;4-7H,3H2,1-2H3;1-3,12H,4H2;1-4,10-11H,5,9H2;3H2,1-2H3;3H,2H2,1H3;;2*1H/b;;13-9+;;;;;;;;;.
What are the key properties of [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride?
[3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride has a molecular weight of 2142.22 g/mol, XLogP of 21.61, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride is sourced from PubChem (CID 159170615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).