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

C13H22BNO2 — CID 54970676

IUPAC[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCCCC(C)N(C)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C13H22BNO2/c1-4-5-11(2)15(3)10-12-6-8-13(9-7-12)14(16)17/h6-9,11,16-17H,4-5,10H2,1-3H3
InChIKeyNUFLLVHTQDIRBT-UHFFFAOYSA-N
MW235.14 g/mol
LogP0.99
Rot. Bonds6

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

[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 54970676) has the molecular formula C13H22BNO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID54970676
Molecular FormulaC13H22BNO2
Molecular Weight235.14 g/mol
Exact Mass235.17
IUPAC Name[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCCCC(C)N(C)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C13H22BNO2/c1-4-5-11(2)15(3)10-12-6-8-13(9-7-12)14(16)17/h6-9,11,16-17H,4-5,10H2,1-3H3
InChIKeyNUFLLVHTQDIRBT-UHFFFAOYSA-N
XLogP0.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 112663861
2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
[4-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
CID 54970429
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
N-methyl-N-[[4-[1-(propylamino)propan-2-yl]phenyl]methyl]pentan-2-amine
CID 105347096
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957
N-benzyl-N-methylheptan-2-amine
CID 101048002
[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79710876
(4-ethylphenyl)boronic acid;octane
CID 165134887
2-[[4-(aminomethyl)phenyl]methyl-methylamino]propan-1-ol
CID 104551473
[4-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]methanol
CID 112631174
2-[(4-iodophenyl)methyl-methylamino]propan-1-ol
CID 115877332

Frequently Asked Questions

What is the IUPAC name of [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid (CID 54970676) is [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid is CCCC(C)N(C)Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is NUFLLVHTQDIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO2/c1-4-5-11(2)15(3)10-12-6-8-13(9-7-12)14(16)17/h6-9,11,16-17H,4-5,10H2,1-3H3.
What are the key properties of [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid?
[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 235.14 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 54970676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).