[4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid

C13H22BNO4 — CID 54287329

IUPAC[4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid
SMILESCCCOCCN(CC)c1ccc(OB(O)O)cc1
InChIInChI=1S/C13H22BNO4/c1-3-10-18-11-9-15(4-2)12-5-7-13(8-6-12)19-14(16)17/h5-8,16-17H,3-4,9-11H2,1-2H3
InChIKeyRVBGYFYTRHTJBV-UHFFFAOYSA-N
MW267.13 g/mol
LogP1.29
Rot. Bonds9

About [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid

[4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid (PubChem CID 54287329) has the molecular formula C13H22BNO4 and a molecular weight of 267.13 g/mol. Its IUPAC name is [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid
PubChem CID54287329
Molecular FormulaC13H22BNO4
Molecular Weight267.13 g/mol
Exact Mass267.16
IUPAC Name[4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid
SMILESCCCOCCN(CC)c1ccc(OB(O)O)cc1
InChIInChI=1S/C13H22BNO4/c1-3-10-18-11-9-15(4-2)12-5-7-13(8-6-12)19-14(16)17/h5-8,16-17H,3-4,9-11H2,1-2H3
InChIKeyRVBGYFYTRHTJBV-UHFFFAOYSA-N
XLogP1.29
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid?
The IUPAC name of [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid (CID 54287329) is [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid.
What is the SMILES notation for [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid?
The canonical SMILES for [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid is CCCOCCN(CC)c1ccc(OB(O)O)cc1.
What is the InChIKey of [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid?
The InChIKey is RVBGYFYTRHTJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO4/c1-3-10-18-11-9-15(4-2)12-5-7-13(8-6-12)19-14(16)17/h5-8,16-17H,3-4,9-11H2,1-2H3.
What are the key properties of [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid?
[4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid has a molecular weight of 267.13 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(2-propoxyethyl)amino]phenoxy]boronic acid is sourced from PubChem (CID 54287329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).