[4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid

C13H20BNO3 — CID 54970969

IUPAC[4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
SMILESCC1(C)COCCN1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C13H20BNO3/c1-13(2)10-18-8-7-15(13)9-11-3-5-12(6-4-11)14(16)17/h3-6,16-17H,7-10H2,1-2H3
InChIKeyNJCFBSGWDILENC-UHFFFAOYSA-N
MW249.12 g/mol
LogP-0.02
Rot. Bonds3

About [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid

[4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid (PubChem CID 54970969) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
PubChem CID54970969
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name[4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
SMILESCC1(C)COCCN1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C13H20BNO3/c1-13(2)10-18-8-7-15(13)9-11-3-5-12(6-4-11)14(16)17/h3-6,16-17H,7-10H2,1-2H3
InChIKeyNJCFBSGWDILENC-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-amino-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 61429705
5-[(3,3-dimethylmorpholin-4-yl)methyl]pyridin-2-amine
CID 62207578
[5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]hydrazine
CID 62245156
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
CID 70955057
4-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylmorpholine
CID 115591758
4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 82986046
2-[(3,3-dimethylmorpholin-4-yl)methyl]aniline
CID 61428614
N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102770550
4-[(4-chloro-2-pyridinyl)methyl]-3,3-dimethylmorpholine
CID 79255986
2-[(3,3-dimethylmorpholin-4-yl)methyl]-6-methoxyphenol
CID 82986122
4-[4-(chloromethyl)phenyl]-3,3-dimethylmorpholine
CID 61432795
3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115386

Frequently Asked Questions

What is the IUPAC name of [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid (CID 54970969) is [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid is CC1(C)COCCN1Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid?
The InChIKey is NJCFBSGWDILENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-13(2)10-18-8-7-15(13)9-11-3-5-12(6-4-11)14(16)17/h3-6,16-17H,7-10H2,1-2H3.
What are the key properties of [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid?
[4-[(3,3-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 [4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).