N,N-diethylethanamine;phenoxyboronic acid

C12H22BNO3 — CID 157075619

IUPACN,N-diethylethanamine;phenoxyboronic acid
SMILESCCN(CC)CC.OB(O)Oc1ccccc1
InChIInChI=1S/C6H7BO3.C6H15N/c8-7(9)10-6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5,8-9H;4-6H2,1-3H3
InChIKeyACYCTVQLPREASU-UHFFFAOYSA-N
MW239.12 g/mol
LogP1.38
Rot. Bonds5

About N,N-diethylethanamine;phenoxyboronic acid

N,N-diethylethanamine;phenoxyboronic acid (PubChem CID 157075619) has the molecular formula C12H22BNO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is N,N-diethylethanamine;phenoxyboronic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;phenoxyboronic acid
PubChem CID157075619
Molecular FormulaC12H22BNO3
Molecular Weight239.12 g/mol
Exact Mass239.17
IUPAC NameN,N-diethylethanamine;phenoxyboronic acid
SMILESCCN(CC)CC.OB(O)Oc1ccccc1
InChIInChI=1S/C6H7BO3.C6H15N/c8-7(9)10-6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5,8-9H;4-6H2,1-3H3
InChIKeyACYCTVQLPREASU-UHFFFAOYSA-N
XLogP1.38
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;phenoxyboronic acid?
The IUPAC name of N,N-diethylethanamine;phenoxyboronic acid (CID 157075619) is N,N-diethylethanamine;phenoxyboronic acid.
What is the SMILES notation for N,N-diethylethanamine;phenoxyboronic acid?
The canonical SMILES for N,N-diethylethanamine;phenoxyboronic acid is CCN(CC)CC.OB(O)Oc1ccccc1.
What is the InChIKey of N,N-diethylethanamine;phenoxyboronic acid?
The InChIKey is ACYCTVQLPREASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO3.C6H15N/c8-7(9)10-6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5,8-9H;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;phenoxyboronic acid?
N,N-diethylethanamine;phenoxyboronic acid has a molecular weight of 239.12 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;phenoxyboronic acid is sourced from PubChem (CID 157075619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).