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

C13H22BNO2 — CID 54971061

IUPAC[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCC(C)C(C)N(C)Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H22BNO2/c1-10(2)11(3)15(4)9-12-6-5-7-13(8-12)14(16)17/h5-8,10-11,16-17H,9H2,1-4H3
InChIKeyATRVXIWEYZQGEE-UHFFFAOYSA-N
MW235.14 g/mol
LogP0.84
Rot. Bonds5

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

[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 54971061) has the molecular formula C13H22BNO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID54971061
Molecular FormulaC13H22BNO2
Molecular Weight235.14 g/mol
Exact Mass235.17
IUPAC Name[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCC(C)C(C)N(C)Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H22BNO2/c1-10(2)11(3)15(4)9-12-6-5-7-13(8-12)14(16)17/h5-8,10-11,16-17H,9H2,1-4H3
InChIKeyATRVXIWEYZQGEE-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
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

3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenol
CID 82977466
[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
CID 81061421
[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 63964230
3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54969600
[4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]methanol
CID 112631162
[3-(2-hydroxyethyl)phenyl]boronic acid
CID 21091620
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669
2,6-difluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenol
CID 82976577
[3-(ethylaminomethyl)phenyl]boronic acid
CID 46785556
3-N-[(3-fluorophenyl)methyl]-3-N,2-dimethylbutane-1,3-diamine
CID 79414838
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
N-[(3-bromo-4-fluorophenyl)methyl]-N,3-dimethylbutan-2-amine
CID 55138167

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid (CID 54971061) is [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid is CC(C)C(C)N(C)Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is ATRVXIWEYZQGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO2/c1-10(2)11(3)15(4)9-12-6-5-7-13(8-12)14(16)17/h5-8,10-11,16-17H,9H2,1-4H3.
What are the key properties of [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 235.14 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 54971061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).