[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid

C13H22BNO3 — CID 65322949

IUPAC[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
SMILESCCCN(CC)Cc1cc(OC)ccc1B(O)O
InChIInChI=1S/C13H22BNO3/c1-4-8-15(5-2)10-11-9-12(18-3)6-7-13(11)14(16)17/h6-7,9,16-17H,4-5,8,10H2,1-3H3
InChIKeyPWEXIUWKAAXJRT-UHFFFAOYSA-N
MW251.14 g/mol
LogP0.61
Rot. Bonds7

About [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid

[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid (PubChem CID 65322949) has the molecular formula C13H22BNO3 and a molecular weight of 251.14 g/mol. Its IUPAC name is [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
PubChem CID65322949
Molecular FormulaC13H22BNO3
Molecular Weight251.14 g/mol
Exact Mass251.17
IUPAC Name[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
SMILESCCCN(CC)Cc1cc(OC)ccc1B(O)O
InChIInChI=1S/C13H22BNO3/c1-4-8-15(5-2)10-11-9-12(18-3)6-7-13(11)14(16)17/h6-7,9,16-17H,4-5,8,10H2,1-3H3
InChIKeyPWEXIUWKAAXJRT-UHFFFAOYSA-N
XLogP0.61
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 50.61
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

N-[(2-hydroxyselanyl-5-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 102312113
2-[(2-bromo-5-methoxyphenyl)methyl-propylamino]ethanol
CID 65326713
2-[[2-(dimethylamino)ethyl-propylamino]methyl]-4-methoxyphenol
CID 82979025
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-ethylpropan-1-amine
CID 60921581
[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65327871
2-chloro-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102878820
N-[(2-bromo-5-methoxyphenyl)methyl]-2-ethoxy-N-ethylethanamine
CID 65325974
N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102878826
N'-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-N'-propylethane-1,2-diamine
CID 65323211
2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-4-methoxyphenol
CID 79668470
4-methoxy-2-[[methyl(propyl)amino]methyl]phenol
CID 82977818
N'-ethyl-N'-[(2-fluoro-4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 102876148

Frequently Asked Questions

What is the IUPAC name of [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid (CID 65322949) is [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid is CCCN(CC)Cc1cc(OC)ccc1B(O)O.
What is the InChIKey of [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is PWEXIUWKAAXJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-4-8-15(5-2)10-11-9-12(18-3)6-7-13(11)14(16)17/h6-7,9,16-17H,4-5,8,10H2,1-3H3.
What are the key properties of [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid?
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 251.14 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65322949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).