[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

C13H20BNO2 — CID 53217104

IUPAC[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)OB(c2ccccc2CN)OC1(C)C
InChIInChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,9,15H2,1-4H3
InChIKeyQHGKJHOITXTFBC-UHFFFAOYSA-N
MW233.12 g/mol
LogP1.44
Rot. Bonds2

About [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 53217104) has the molecular formula C13H20BNO2 and a molecular weight of 233.12 g/mol. Its IUPAC name is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID53217104
Molecular FormulaC13H20BNO2
Molecular Weight233.12 g/mol
Exact Mass233.16
IUPAC Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)OB(c2ccccc2CN)OC1(C)C
InChIInChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,9,15H2,1-4H3
InChIKeyQHGKJHOITXTFBC-UHFFFAOYSA-N
XLogP1.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 53216804
N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 164650010
2-[2-(cyclobutyloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663015
5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
CID 175489052
2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162194609
[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 86222908

Frequently Asked Questions

What is the IUPAC name of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 53217104) is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CC1(C)OB(c2ccccc2CN)OC1(C)C.
What is the InChIKey of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is QHGKJHOITXTFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,9,15H2,1-4H3.
What are the key properties of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 233.12 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 53217104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).