[5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid

C14H24BNO4 — CID 159937100

IUPAC[5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid
SMILESCCOCCCN(C)Cc1ccc(OC)c(B(O)O)c1
InChIInChI=1S/C14H24BNO4/c1-4-20-9-5-8-16(2)11-12-6-7-14(19-3)13(10-12)15(17)18/h6-7,10,17-18H,4-5,8-9,11H2,1-3H3
InChIKeyOAJWFABZANJDPZ-UHFFFAOYSA-N
MW281.16 g/mol
LogP0.23
Rot. Bonds9

About [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid

[5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid (PubChem CID 159937100) has the molecular formula C14H24BNO4 and a molecular weight of 281.16 g/mol. Its IUPAC name is [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid
PubChem CID159937100
Molecular FormulaC14H24BNO4
Molecular Weight281.16 g/mol
Exact Mass281.18
IUPAC Name[5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid
SMILESCCOCCCN(C)Cc1ccc(OC)c(B(O)O)c1
InChIInChI=1S/C14H24BNO4/c1-4-20-9-5-8-16(2)11-12-6-7-14(19-3)13(10-12)15(17)18/h6-7,10,17-18H,4-5,8-9,11H2,1-3H3
InChIKeyOAJWFABZANJDPZ-UHFFFAOYSA-N
XLogP0.23
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxyphenyl]boronic acid
CID 63692817
5-[[2-ethoxyethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 81067675
2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid
CID 106793619
[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
4-[[2-ethoxyethyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789872
2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
CID 106793474
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
4-[(4-methoxy-3-propan-2-ylphenyl)methyl-methylamino]butan-1-ol
CID 115217660
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
[2-(3-ethoxypropoxy)-5-fluorophenyl]boronic acid
CID 65175210
N-(3-ethoxypropyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62556922
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067

Frequently Asked Questions

What is the IUPAC name of [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid?
The IUPAC name of [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid (CID 159937100) is [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid?
The canonical SMILES for [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid is CCOCCCN(C)Cc1ccc(OC)c(B(O)O)c1.
What is the InChIKey of [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid?
The InChIKey is OAJWFABZANJDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BNO4/c1-4-20-9-5-8-16(2)11-12-6-7-14(19-3)13(10-12)15(17)18/h6-7,10,17-18H,4-5,8-9,11H2,1-3H3.
What are the key properties of [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid?
[5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid has a molecular weight of 281.16 g/mol, XLogP of 0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 159937100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).