N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine

C12H26BNO3 — CID 12727580

IUPACN,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine
SMILESCCN(CC)CCOB1OC(C)CC(C)(C)O1
InChIInChI=1S/C12H26BNO3/c1-6-14(7-2)8-9-15-13-16-11(3)10-12(4,5)17-13/h11H,6-10H2,1-5H3
InChIKeyQZHIQVANQYEWDA-UHFFFAOYSA-N
MW243.16 g/mol
LogP1.93
Rot. Bonds6

About N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine

N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine (PubChem CID 12727580) has the molecular formula C12H26BNO3 and a molecular weight of 243.16 g/mol. Its IUPAC name is N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine
PubChem CID12727580
Molecular FormulaC12H26BNO3
Molecular Weight243.16 g/mol
Exact Mass243.20
IUPAC NameN,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine
SMILESCCN(CC)CCOB1OC(C)CC(C)(C)O1
InChIInChI=1S/C12H26BNO3/c1-6-14(7-2)8-9-15-13-16-11(3)10-12(4,5)17-13/h11H,6-10H2,1-5H3
InChIKeyQZHIQVANQYEWDA-UHFFFAOYSA-N
XLogP1.93
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 51.93
H-Bond Donors ≤ 50
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-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine (CID 12727580) is N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine is CCN(CC)CCOB1OC(C)CC(C)(C)O1.
What is the InChIKey of N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine?
The InChIKey is QZHIQVANQYEWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BNO3/c1-6-14(7-2)8-9-15-13-16-11(3)10-12(4,5)17-13/h11H,6-10H2,1-5H3.
What are the key properties of N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine?
N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine has a molecular weight of 243.16 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]ethanamine is sourced from PubChem (CID 12727580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).