1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C47H80B3BrN2O10 — CID 162189155

IUPAC1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(Br)cccc1OCCCN1CCC(O)C1.Cc1c(OCCCN2CCC(O)C2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H32BNO4.C14H20BrNO2.C12H24B2O4.CH4/c1-15-17(21-25-19(2,3)20(4,5)26-21)8-6-9-18(15)24-13-7-11-22-12-10-16(23)14-22;1-11-13(15)4-2-5-14(11)18-9-3-7-16-8-6-12(17)10-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h6,8-9,16,23H,7,10-14H2,1-5H3;2,4-5,12,17H,3,6-10H2,1H3;1-8H3;1H4
InChIKeyZQBIPLICTOFBFE-UHFFFAOYSA-N
MW945.50 g/mol
LogP7.61
Rot. Bonds12

About 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162189155) has the molecular formula C47H80B3BrN2O10 and a molecular weight of 945.50 g/mol. Its IUPAC name is 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID162189155
Molecular FormulaC47H80B3BrN2O10
Molecular Weight945.50 g/mol
Exact Mass944.53
IUPAC Name1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(Br)cccc1OCCCN1CCC(O)C1.Cc1c(OCCCN2CCC(O)C2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H32BNO4.C14H20BrNO2.C12H24B2O4.CH4/c1-15-17(21-25-19(2,3)20(4,5)26-21)8-6-9-18(15)24-13-7-11-22-12-10-16(23)14-22;1-11-13(15)4-2-5-14(11)18-9-3-7-16-8-6-12(17)10-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h6,8-9,16,23H,7,10-14H2,1-5H3;2,4-5,12,17H,3,6-10H2,1H3;1-8H3;1H4
InChIKeyZQBIPLICTOFBFE-UHFFFAOYSA-N
XLogP7.61
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.50
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162189155) is 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(Br)cccc1OCCCN1CCC(O)C1.Cc1c(OCCCN2CCC(O)C2)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is ZQBIPLICTOFBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO4.C14H20BrNO2.C12H24B2O4.CH4/c1-15-17(21-25-19(2,3)20(4,5)26-21)8-6-9-18(15)24-13-7-11-22-12-10-16(23)14-22;1-11-13(15)4-2-5-14(11)18-9-3-7-16-8-6-12(17)10-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h6,8-9,16,23H,7,10-14H2,1-5H3;2,4-5,12,17H,3,6-10H2,1H3;1-8H3;1H4.
What are the key properties of 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 945.50 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162189155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).