[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid

C13H20BNO3 — CID 54970678

IUPAC[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
SMILESCC1(C)CN(Cc2ccccc2B(O)O)CCO1
InChIInChI=1S/C13H20BNO3/c1-13(2)10-15(7-8-18-13)9-11-5-3-4-6-12(11)14(16)17/h3-6,16-17H,7-10H2,1-2H3
InChIKeyYAFROTNZNVCDLW-UHFFFAOYSA-N
MW249.12 g/mol
LogP-0.02
Rot. Bonds3

About [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid

[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid (PubChem CID 54970678) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
PubChem CID54970678
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
SMILESCC1(C)CN(Cc2ccccc2B(O)O)CCO1
InChIInChI=1S/C13H20BNO3/c1-13(2)10-15(7-8-18-13)9-11-5-3-4-6-12(11)14(16)17/h3-6,16-17H,7-10H2,1-2H3
InChIKeyYAFROTNZNVCDLW-UHFFFAOYSA-N
XLogP-0.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 5-0.02
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

2,2-dimethyl-4-(naphthalen-1-ylmethyl)morpholine
CID 55649204
2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 114048476
N-[2-[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]ethyl]cyclopropanamine
CID 115463777
[2-(azetidin-1-ylmethyl)phenyl]boronic acid
CID 175402198
4-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]phenol
CID 82976791
2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorophenol
CID 103947549
4-(2,3-dihydro-1H-indol-7-ylmethyl)-2,2-dimethylmorpholine
CID 113277982
3-[(2,2-dimethylmorpholin-4-yl)methyl]-N-ethylpyridin-2-amine
CID 62470276
2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-methoxyphenol
CID 82977089
4-[(2,6-dichloro-3-pyridinyl)methyl]-2,2-dimethylmorpholine
CID 106993529
2-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-6-methoxyphenoxy]propanoic acid
CID 77098353
2-chloro-4-[(2,2-dimethylmorpholin-4-yl)methyl]phenol
CID 82976790

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid (CID 54970678) is [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid is CC1(C)CN(Cc2ccccc2B(O)O)CCO1.
What is the InChIKey of [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid?
The InChIKey is YAFROTNZNVCDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-13(2)10-15(7-8-18-13)9-11-5-3-4-6-12(11)14(16)17/h3-6,16-17H,7-10H2,1-2H3.
What are the key properties of [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid?
[2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid has a molecular weight of 249.12 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).