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

C13H22BNO2 — CID 63964230

IUPAC[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCCC(C)(C)N(C)Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H22BNO2/c1-5-13(2,3)15(4)10-11-7-6-8-12(9-11)14(16)17/h6-9,16-17H,5,10H2,1-4H3
InChIKeyBFQCBIYANRORKI-UHFFFAOYSA-N
MW235.14 g/mol
LogP0.99
Rot. Bonds5

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

[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 63964230) has the molecular formula C13H22BNO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID63964230
Molecular FormulaC13H22BNO2
Molecular Weight235.14 g/mol
Exact Mass235.17
IUPAC Name[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCCC(C)(C)N(C)Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H22BNO2/c1-5-13(2,3)15(4)10-11-7-6-8-12(9-11)14(16)17/h6-9,16-17H,5,10H2,1-4H3
InChIKeyBFQCBIYANRORKI-UHFFFAOYSA-N
XLogP0.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669
[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 63967318
[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 54971061
N-[[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 63965008
[3-(ethylaminomethyl)phenyl]boronic acid
CID 46785556
3-[(3-fluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134180
[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
CID 81061421
4-[[methyl(2-methylbutan-2-yl)amino]methyl]pyridin-2-amine
CID 63964708
[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid
CID 134128446
[3-(2-hydroxyethyl)phenyl]boronic acid
CID 21091620
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid (CID 63964230) is [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid is CCC(C)(C)N(C)Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is BFQCBIYANRORKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO2/c1-5-13(2,3)15(4)10-11-7-6-8-12(9-11)14(16)17/h6-9,16-17H,5,10H2,1-4H3.
What are the key properties of [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 235.14 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 63964230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).