[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid

C14H22BNO3 — CID 63713504

IUPAC[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccccc1B(O)O)CC1CCOCC1
InChIInChI=1S/C14H22BNO3/c1-16(10-12-6-8-19-9-7-12)11-13-4-2-3-5-14(13)15(17)18/h2-5,12,17-18H,6-11H2,1H3
InChIKeyWVVGWEXMAGCXRD-UHFFFAOYSA-N
MW263.15 g/mol
LogP0.22
Rot. Bonds5

About [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid

[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid (PubChem CID 63713504) has the molecular formula C14H22BNO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid
PubChem CID63713504
Molecular FormulaC14H22BNO3
Molecular Weight263.15 g/mol
Exact Mass263.17
IUPAC Name[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccccc1B(O)O)CC1CCOCC1
InChIInChI=1S/C14H22BNO3/c1-16(10-12-6-8-19-9-7-12)11-13-4-2-3-5-14(13)15(17)18/h2-5,12,17-18H,6-11H2,1H3
InChIKeyWVVGWEXMAGCXRD-UHFFFAOYSA-N
XLogP0.22
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
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

2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 62385324
2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
CID 107119509
N'-hydroxy-2-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76951557
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 82980475
N-ethyl-2-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]ethanamine
CID 115464114
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 79582408
5-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 55227188
3-[[methyl(oxan-4-ylmethyl)amino]methyl]quinolin-2-amine
CID 63711975
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenol
CID 82979927
4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63712028
4-chloro-2-methoxy-6-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 104645244
1-[[methyl(oxan-4-ylmethyl)amino]methyl]naphthalen-2-ol
CID 82964387

Frequently Asked Questions

What is the IUPAC name of [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid (CID 63713504) is [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid is CN(Cc1ccccc1B(O)O)CC1CCOCC1.
What is the InChIKey of [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is WVVGWEXMAGCXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3/c1-16(10-12-6-8-19-9-7-12)11-13-4-2-3-5-14(13)15(17)18/h2-5,12,17-18H,6-11H2,1H3.
What are the key properties of [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid?
[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 263.15 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 63713504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).