sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine

C135H188B3BrClN14NaO25 — CID 167579494

IUPACsodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine
SMILESBrCc1ccccc1.CC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.CC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.CC1(C)OB(c2ccc(N=C=O)cc2)OC1(C)C.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.Nc1ccc(COCCN2CCOCC2)cc1.O=[N+]([O-])c1ccc(COCCN2CCOCC2)cc1.OCCN1CCOCC1.[H-].[Na+].c1ccc(COCCN2CCOCC2)cc1
InChIInChI=1S/2C28H38BNO5.C14H18ClN5O2.C13H16BNO3.C13H18N2O4.C13H20N2O2.C13H19NO2.C7H7Br.C6H13NO2.Na.H/c2*1-27(2)28(3,4)35-29(34-27)25-11-9-23(10-12-25)20-26(31)19-22-5-7-24(8-6-22)21-33-18-15-30-13-16-32-17-14-30;15-14-17-12-11(13(18-14)19-4-7-21-8-5-19)20(9-16-12)10-3-1-2-6-22-10;1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16;16-15(17)13-3-1-12(2-4-13)11-19-10-7-14-5-8-18-9-6-14;14-13-3-1-12(2-4-13)11-17-10-7-15-5-8-16-9-6-15;1-2-4-13(5-3-1)12-16-11-8-14-6-9-15-10-7-14;8-6-7-4-2-1-3-5-7;8-4-1-7-2-5-9-6-3-7;;/h2*5-12H,13-21H2,1-4H3;9-10H,1-8H2;5-8H,1-4H3;1-4H,5-11H2;1-4H,5-11,14H2;1-5H,6-12H2;1-5H,6H2;8H,1-6H2;;/q;;;;;;;;;+1;-1
InChIKeyFHISSIWJCLZALV-UHFFFAOYSA-N
MW2577.84 g/mol
LogP13.45
Rot. Bonds43

About sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine

sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine (PubChem CID 167579494) has the molecular formula C135H188B3BrClN14NaO25 and a molecular weight of 2577.84 g/mol. Its IUPAC name is sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine.

Molecular Properties

Compound Namesodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine
PubChem CID167579494
Molecular FormulaC135H188B3BrClN14NaO25
Molecular Weight2577.84 g/mol
Exact Mass2575.29
IUPAC Namesodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine
SMILESBrCc1ccccc1.CC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.CC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.CC1(C)OB(c2ccc(N=C=O)cc2)OC1(C)C.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.Nc1ccc(COCCN2CCOCC2)cc1.O=[N+]([O-])c1ccc(COCCN2CCOCC2)cc1.OCCN1CCOCC1.[H-].[Na+].c1ccc(COCCN2CCOCC2)cc1
InChIInChI=1S/2C28H38BNO5.C14H18ClN5O2.C13H16BNO3.C13H18N2O4.C13H20N2O2.C13H19NO2.C7H7Br.C6H13NO2.Na.H/c2*1-27(2)28(3,4)35-29(34-27)25-11-9-23(10-12-25)20-26(31)19-22-5-7-24(8-6-22)21-33-18-15-30-13-16-32-17-14-30;15-14-17-12-11(13(18-14)19-4-7-21-8-5-19)20(9-16-12)10-3-1-2-6-22-10;1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16;16-15(17)13-3-1-12(2-4-13)11-19-10-7-14-5-8-18-9-6-14;14-13-3-1-12(2-4-13)11-17-10-7-15-5-8-16-9-6-15;1-2-4-13(5-3-1)12-16-11-8-14-6-9-15-10-7-14;8-6-7-4-2-1-3-5-7;8-4-1-7-2-5-9-6-3-7;;/h2*5-12H,13-21H2,1-4H3;9-10H,1-8H2;5-8H,1-4H3;1-4H,5-11H2;1-4H,5-11,14H2;1-5H,6-12H2;1-5H,6H2;8H,1-6H2;;/q;;;;;;;;;+1;-1
InChIKeyFHISSIWJCLZALV-UHFFFAOYSA-N
XLogP13.45
TPSA394.61 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds43
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002577.84
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine with MolForge

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Related Compounds

4-[2-Chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 167657035

Frequently Asked Questions

What is the IUPAC name of sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine?
The IUPAC name of sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine (CID 167579494) is sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine.
What is the SMILES notation for sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine?
The canonical SMILES for sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine is BrCc1ccccc1.CC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.CC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.CC1(C)OB(c2ccc(N=C=O)cc2)OC1(C)C.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.Nc1ccc(COCCN2CCOCC2)cc1.O=[N+]([O-])c1ccc(COCCN2CCOCC2)cc1.OCCN1CCOCC1.[H-].[Na+].c1ccc(COCCN2CCOCC2)cc1.
What is the InChIKey of sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine?
The InChIKey is FHISSIWJCLZALV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H38BNO5.C14H18ClN5O2.C13H16BNO3.C13H18N2O4.C13H20N2O2.C13H19NO2.C7H7Br.C6H13NO2.Na.H/c2*1-27(2)28(3,4)35-29(34-27)25-11-9-23(10-12-25)20-26(31)19-22-5-7-24(8-6-22)21-33-18-15-30-13-16-32-17-14-30;15-14-17-12-11(13(18-14)19-4-7-21-8-5-19)20(9-16-12)10-3-1-2-6-22-10;1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16;16-15(17)13-3-1-12(2-4-13)11-19-10-7-14-5-8-18-9-6-14;14-13-3-1-12(2-4-13)11-17-10-7-15-5-8-16-9-6-15;1-2-4-13(5-3-1)12-16-11-8-14-6-9-15-10-7-14;8-6-7-4-2-1-3-5-7;8-4-1-7-2-5-9-6-3-7;;/h2*5-12H,13-21H2,1-4H3;9-10H,1-8H2;5-8H,1-4H3;1-4H,5-11H2;1-4H,5-11,14H2;1-5H,6-12H2;1-5H,6H2;8H,1-6H2;;/q;;;;;;;;;+1;-1.
What are the key properties of sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine?
sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine has a molecular weight of 2577.84 g/mol, XLogP of 13.45, 43 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine is sourced from PubChem (CID 167579494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).