N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine

C16H26BNO3 — CID 42598924

IUPACN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H26BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-11-18(5)6/h7-10H,11-12H2,1-6H3
InChIKeyJUVPIBHZWGVRFL-UHFFFAOYSA-N
MW291.20 g/mol
LogP1.93
Rot. Bonds5

About N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine

N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine (PubChem CID 42598924) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
PubChem CID42598924
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC NameN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H26BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-11-18(5)6/h7-10H,11-12H2,1-6H3
InChIKeyJUVPIBHZWGVRFL-UHFFFAOYSA-N
XLogP1.93
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
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-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine (CID 42598924) is N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine is CN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine?
The InChIKey is JUVPIBHZWGVRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-11-18(5)6/h7-10H,11-12H2,1-6H3.
What are the key properties of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine?
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine has a molecular weight of 291.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine is sourced from PubChem (CID 42598924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).