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

C13H20BNO3 — CID 90102627

IUPAC3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1cc(N)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-5/h6-8H,15H2,1-5H3
InChIKeyGGIFQELWQHTNGX-UHFFFAOYSA-N
MW249.12 g/mol
LogP1.58
Rot. Bonds2

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

3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 90102627) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID90102627
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1cc(N)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-5/h6-8H,15H2,1-5H3
InChIKeyGGIFQELWQHTNGX-UHFFFAOYSA-N
XLogP1.58
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
2-(3-methoxy-5-propan-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891377
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 20775191
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90104338
3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 172630057
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
CID 172644599
2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644907
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane
CID 159386589
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90105259

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 90102627) is 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is COc1cc(N)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is GGIFQELWQHTNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-5/h6-8H,15H2,1-5H3.
What are the key properties of 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 249.12 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 90102627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).