[2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid

C13H22BNO2 — CID 54971152

IUPAC[2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
SMILESCCC(C)CN(C)Cc1ccccc1B(O)O
InChIInChI=1S/C13H22BNO2/c1-4-11(2)9-15(3)10-12-7-5-6-8-13(12)14(16)17/h5-8,11,16-17H,4,9-10H2,1-3H3
InChIKeyDFRBIXCTCCFNQB-UHFFFAOYSA-N
MW235.14 g/mol
LogP0.84
Rot. Bonds6

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

[2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid (PubChem CID 54971152) has the molecular formula C13H22BNO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
PubChem CID54971152
Molecular FormulaC13H22BNO2
Molecular Weight235.14 g/mol
Exact Mass235.17
IUPAC Name[2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
SMILESCCC(C)CN(C)Cc1ccccc1B(O)O
InChIInChI=1S/C13H22BNO2/c1-4-11(2)9-15(3)10-12-7-5-6-8-13(12)14(16)17/h5-8,11,16-17H,4,9-10H2,1-3H3
InChIKeyDFRBIXCTCCFNQB-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
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

[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970480
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N,2-dimethylbutan-1-amine
CID 107113089
N,2-dimethyl-N-[[2-[2-(propylamino)ethyl]phenyl]methyl]butan-1-amine
CID 115463667
[4-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
CID 54970429
N-[[2-[2-(ethylamino)ethyl]phenyl]methyl]-N,2-dimethylbutan-1-amine
CID 115463664
[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754374
[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488036
[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid
CID 11369216
2-methyl-3-[methyl-[(2-methylphenyl)methyl]amino]propan-1-ol
CID 115665625
[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 79486657
1-[[methyl(2-methylbutyl)amino]methyl]naphthalen-2-ol
CID 78954360
[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
CID 62984689

Frequently Asked Questions

What is the IUPAC name of [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid (CID 54971152) is [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid is CCC(C)CN(C)Cc1ccccc1B(O)O.
What is the InChIKey of [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid?
The InChIKey is DFRBIXCTCCFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO2/c1-4-11(2)9-15(3)10-12-7-5-6-8-13(12)14(16)17/h5-8,11,16-17H,4,9-10H2,1-3H3.
What are the key properties of [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid?
[2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid has a molecular weight of 235.14 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 54971152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).