2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate

C17H27BBrNO5S — CID 71607729

IUPAC2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate
SMILESCC1(C)OB(c2ccc(N(CCBr)CCOS(C)(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C17H27BBrNO5S/c1-16(2)17(3,4)25-18(24-16)14-6-8-15(9-7-14)20(11-10-19)12-13-23-26(5,21)22/h6-9H,10-13H2,1-5H3
InChIKeyUQGIHOPHNSXJAN-UHFFFAOYSA-N
MW448.19 g/mol
LogP2.16
Rot. Bonds8

About 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate (PubChem CID 71607729) has the molecular formula C17H27BBrNO5S and a molecular weight of 448.19 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate
PubChem CID71607729
Molecular FormulaC17H27BBrNO5S
Molecular Weight448.19 g/mol
Exact Mass447.09
IUPAC Name2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate
SMILESCC1(C)OB(c2ccc(N(CCBr)CCOS(C)(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C17H27BBrNO5S/c1-16(2)17(3,4)25-18(24-16)14-6-8-15(9-7-14)20(11-10-19)12-13-23-26(5,21)22/h6-9H,10-13H2,1-5H3
InChIKeyUQGIHOPHNSXJAN-UHFFFAOYSA-N
XLogP2.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate (CID 71607729) is 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate is CC1(C)OB(c2ccc(N(CCBr)CCOS(C)(=O)=O)cc2)OC1(C)C.
What is the InChIKey of 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate?
The InChIKey is UQGIHOPHNSXJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BBrNO5S/c1-16(2)17(3,4)25-18(24-16)14-6-8-15(9-7-14)20(11-10-19)12-13-23-26(5,21)22/h6-9H,10-13H2,1-5H3.
What are the key properties of 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate has a molecular weight of 448.19 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl methanesulfonate is sourced from PubChem (CID 71607729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).