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

C9H12BNO3 — CID 152548297

IUPAC[4-[methyl(2-oxoethyl)amino]phenyl]boronic acid
SMILESCN(CC=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H12BNO3/c1-11(6-7-12)9-4-2-8(3-5-9)10(13)14/h2-5,7,13-14H,6H2,1H3
InChIKeyYMYIFLHVFCTXAU-UHFFFAOYSA-N
MW193.01 g/mol
LogP-1.00
Rot. Bonds4

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

[4-[methyl(2-oxoethyl)amino]phenyl]boronic acid (PubChem CID 152548297) has the molecular formula C9H12BNO3 and a molecular weight of 193.01 g/mol. Its IUPAC name is [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[methyl(2-oxoethyl)amino]phenyl]boronic acid
PubChem CID152548297
Molecular FormulaC9H12BNO3
Molecular Weight193.01 g/mol
Exact Mass193.09
IUPAC Name[4-[methyl(2-oxoethyl)amino]phenyl]boronic acid
SMILESCN(CC=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H12BNO3/c1-11(6-7-12)9-4-2-8(3-5-9)10(13)14/h2-5,7,13-14H,6H2,1H3
InChIKeyYMYIFLHVFCTXAU-UHFFFAOYSA-N
XLogP-1.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Phenyl diethanolamine
CID 8416
2-(N-ethylanilino)ethanol
CID 62338
2-(N-Methylanilino)ethanol
CID 62340
Formamide, N-ethyl-N-phenyl-
CID 79585
3-(Dimethylamino)benzeneboronic acid
CID 2762527
N-Methyl-N-phenyl-glycine
CID 420843
4-(Dimethylamino)phenylboronic acid
CID 2734344
(4-(Morpholin-4-yl)phenyl)boronic acid
CID 2795359
methyl N-(2-oxoethyl)-N-phenylcarbamate
CID 11435472
2-(Phenylamino)acetaldehyde
CID 23509982
N-(methoxycarbonylmethyl)-N-phenylglycine methyl ester
CID 5323791
(2E)-3-(Methylphenylamino)-2-propenal
CID 11194497

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid?
The IUPAC name of [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid (CID 152548297) is [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid.
What is the SMILES notation for [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid?
The canonical SMILES for [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid is CN(CC=O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid?
The InChIKey is YMYIFLHVFCTXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO3/c1-11(6-7-12)9-4-2-8(3-5-9)10(13)14/h2-5,7,13-14H,6H2,1H3.
What are the key properties of [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid?
[4-[methyl(2-oxoethyl)amino]phenyl]boronic acid has a molecular weight of 193.01 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(2-oxoethyl)amino]phenyl]boronic acid is sourced from PubChem (CID 152548297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).