N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C16H26BNO2 — CID 44629855

IUPACN,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H26BNO2/c1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17/h9-12H,7-8H2,1-6H3
InChIKeyWVPMYKCIKQQJIV-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.83
Rot. Bonds4

About N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 44629855) has the molecular formula C16H26BNO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID44629855
Molecular FormulaC16H26BNO2
Molecular Weight275.20 g/mol
Exact Mass275.21
IUPAC NameN,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H26BNO2/c1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17/h9-12H,7-8H2,1-6H3
InChIKeyWVPMYKCIKQQJIV-UHFFFAOYSA-N
XLogP2.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 71607675
CID 71607675
CID 71607728
CID 71607728
CID 89407290
CID 89407290
CID 84428
CID 84428
CID 2734619
CID 2734619
CID 60147484
CID 60147484
CID 71607729
CID 71607729
CID 71607730
CID 71607730
CID 2758658
CID 2758658
CID 2758659
CID 2758659
CID 2773989
CID 2773989
CID 2795361
CID 2795361

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 44629855) is N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is WVPMYKCIKQQJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO2/c1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17/h9-12H,7-8H2,1-6H3.
What are the key properties of N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 275.20 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 44629855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).