3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C12H17BBrNO2 — CID 90104338

IUPAC3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(N)cc(Br)c2)OC1(C)C
InChIInChI=1S/C12H17BBrNO2/c1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8/h5-7H,15H2,1-4H3
InChIKeyXVLDSPRMOURWKT-UHFFFAOYSA-N
MW297.99 g/mol
LogP2.33
Rot. Bonds1

About 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 90104338) has the molecular formula C12H17BBrNO2 and a molecular weight of 297.99 g/mol. Its IUPAC name is 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID90104338
Molecular FormulaC12H17BBrNO2
Molecular Weight297.99 g/mol
Exact Mass297.05
IUPAC Name3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(N)cc(Br)c2)OC1(C)C
InChIInChI=1S/C12H17BBrNO2/c1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8/h5-7H,15H2,1-4H3
InChIKeyXVLDSPRMOURWKT-UHFFFAOYSA-N
XLogP2.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.99
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150775580
3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 172630057
N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 167461806
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
4-bromo-2,6-difluorobenzonitrile;2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 68961005
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102597891
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90105259
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 90104338) is 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc(N)cc(Br)c2)OC1(C)C.
What is the InChIKey of 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is XVLDSPRMOURWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BBrNO2/c1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8/h5-7H,15H2,1-4H3.
What are the key properties of 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 297.99 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 90104338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).