[4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid

C13H20BNO3 — CID 82748282

IUPAC[4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid
SMILESCC1OCCC1N(C)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C13H20BNO3/c1-10-13(7-8-18-10)15(2)9-11-3-5-12(6-4-11)14(16)17/h3-6,10,13,16-17H,7-9H2,1-2H3
InChIKeyZOEQVAQOLTWHKW-UHFFFAOYSA-N
MW249.12 g/mol
LogP-0.02
Rot. Bonds4

About [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid

[4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid (PubChem CID 82748282) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid
PubChem CID82748282
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name[4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid
SMILESCC1OCCC1N(C)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C13H20BNO3/c1-10-13(7-8-18-10)15(2)9-11-3-5-12(6-4-11)14(16)17/h3-6,10,13,16-17H,7-9H2,1-2H3
InChIKeyZOEQVAQOLTWHKW-UHFFFAOYSA-N
XLogP-0.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid (CID 82748282) is [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid is CC1OCCC1N(C)Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is ZOEQVAQOLTWHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-10-13(7-8-18-10)15(2)9-11-3-5-12(6-4-11)14(16)17/h3-6,10,13,16-17H,7-9H2,1-2H3.
What are the key properties of [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid?
[4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 249.12 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 82748282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).