[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid

C13H22BNO3 — CID 81061421

IUPAC[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
SMILESCC(C)OCCN(C)Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H22BNO3/c1-11(2)18-8-7-15(3)10-12-5-4-6-13(9-12)14(16)17/h4-6,9,11,16-17H,7-8,10H2,1-3H3
InChIKeyZYYJINWHJRXUDX-UHFFFAOYSA-N
MW251.14 g/mol
LogP0.22
Rot. Bonds7

About [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid

[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid (PubChem CID 81061421) has the molecular formula C13H22BNO3 and a molecular weight of 251.14 g/mol. Its IUPAC name is [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
PubChem CID81061421
Molecular FormulaC13H22BNO3
Molecular Weight251.14 g/mol
Exact Mass251.17
IUPAC Name[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
SMILESCC(C)OCCN(C)Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H22BNO3/c1-11(2)18-8-7-15(3)10-12-5-4-6-13(9-12)14(16)17/h4-6,9,11,16-17H,7-8,10H2,1-3H3
InChIKeyZYYJINWHJRXUDX-UHFFFAOYSA-N
XLogP0.22
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 54971061
2-amino-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 81059455
2-methoxy-5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 79310118
N-methyl-2-propan-2-yloxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]ethanamine
CID 174181431
[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 63964230
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-methyl-2-propan-2-yloxyethanamine
CID 81058780
N-methyl-2-propan-2-yloxy-N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)ethanamine
CID 81056760
2-methoxy-6-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 82983294
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059061
2-methoxy-5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzenecarboximidamide
CID 81056628
[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid
CID 63838814

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid (CID 81061421) is [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid is CC(C)OCCN(C)Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is ZYYJINWHJRXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-11(2)18-8-7-15(3)10-12-5-4-6-13(9-12)14(16)17/h4-6,9,11,16-17H,7-8,10H2,1-3H3.
What are the key properties of [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid?
[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 251.14 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 81061421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).