[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid

C13H20BNO5 — CID 18667758

IUPAC[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid
SMILESCOc1cc(CN2CCOCC2)cc(OC)c1B(O)O
InChIInChI=1S/C13H20BNO5/c1-18-11-7-10(9-15-3-5-20-6-4-15)8-12(19-2)13(11)14(16)17/h7-8,16-17H,3-6,9H2,1-2H3
InChIKeyMKTRYOGYDBKWKM-UHFFFAOYSA-N
MW281.12 g/mol
LogP-0.78
Rot. Bonds5

About [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid

[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid (PubChem CID 18667758) has the molecular formula C13H20BNO5 and a molecular weight of 281.12 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid
PubChem CID18667758
Molecular FormulaC13H20BNO5
Molecular Weight281.12 g/mol
Exact Mass281.14
IUPAC Name[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid
SMILESCOc1cc(CN2CCOCC2)cc(OC)c1B(O)O
InChIInChI=1S/C13H20BNO5/c1-18-11-7-10(9-15-3-5-20-6-4-15)8-12(19-2)13(11)14(16)17/h7-8,16-17H,3-6,9H2,1-2H3
InChIKeyMKTRYOGYDBKWKM-UHFFFAOYSA-N
XLogP-0.78
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
4-[(4-fluoro-3-methoxyphenyl)methyl]morpholine
CID 71190630
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
[3-(morpholin-4-ylmethyl)phenyl]boronic acid
CID 11031409
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(3,5-ditert-butylphenyl)methyl]morpholine
CID 59709271
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111202091
3-methoxy-4-[4-(morpholin-4-ylmethyl)phenyl]aniline
CID 39233712
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
2,4-dimethoxy-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 2996444

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid?
The IUPAC name of [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid (CID 18667758) is [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid is COc1cc(CN2CCOCC2)cc(OC)c1B(O)O.
What is the InChIKey of [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid?
The InChIKey is MKTRYOGYDBKWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO5/c1-18-11-7-10(9-15-3-5-20-6-4-15)8-12(19-2)13(11)14(16)17/h7-8,16-17H,3-6,9H2,1-2H3.
What are the key properties of [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid?
[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid has a molecular weight of 281.12 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 18667758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).