[4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid

C10H15B2NO3 — CID 59872616

IUPAC[4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid
SMILESCN(CB=O)CCc1ccc(B(O)O)cc1
InChIInChI=1S/C10H15B2NO3/c1-13(8-11-14)7-6-9-2-4-10(5-3-9)12(15)16/h2-5,15-16H,6-8H2,1H3
InChIKeyJHMIXAFAIDELML-UHFFFAOYSA-N
MW218.86 g/mol
LogP-1.15
Rot. Bonds6

About [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid

[4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid (PubChem CID 59872616) has the molecular formula C10H15B2NO3 and a molecular weight of 218.86 g/mol. Its IUPAC name is [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid
PubChem CID59872616
Molecular FormulaC10H15B2NO3
Molecular Weight218.86 g/mol
Exact Mass219.12
IUPAC Name[4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid
SMILESCN(CB=O)CCc1ccc(B(O)O)cc1
InChIInChI=1S/C10H15B2NO3/c1-13(8-11-14)7-6-9-2-4-10(5-3-9)12(15)16/h2-5,15-16H,6-8H2,1H3
InChIKeyJHMIXAFAIDELML-UHFFFAOYSA-N
XLogP-1.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.86
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(dimethylamino)butyl]phenyl]boronic acid
CID 71307608
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488036
[4-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
CID 54970429
(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid
CID 159769329
N-(chloromethyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 115263462
[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]boronic acid
CID 54970779
[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen
CID 160940666
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047
2-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-N,N-dimethylethanamine
CID 156861080
1-[2-(4-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 111122688

Frequently Asked Questions

What is the IUPAC name of [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid (CID 59872616) is [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid is CN(CB=O)CCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid?
The InChIKey is JHMIXAFAIDELML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15B2NO3/c1-13(8-11-14)7-6-9-2-4-10(5-3-9)12(15)16/h2-5,15-16H,6-8H2,1H3.
What are the key properties of [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid?
[4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid has a molecular weight of 218.86 g/mol, XLogP of -1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[methyl(oxoboranylmethyl)amino]ethyl]phenyl]boronic acid is sourced from PubChem (CID 59872616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).