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

C15H24BNO3 — CID 90202650

IUPACN-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H24BNO3/c1-14(2)15(3,4)20-16(19-14)12-6-8-13(9-7-12)17-10-11-18-5/h6-9,17H,10-11H2,1-5H3
InChIKeyHKYDNIHLNFKPSO-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.04
Rot. Bonds5

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

N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 90202650) has the molecular formula C15H24BNO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID90202650
Molecular FormulaC15H24BNO3
Molecular Weight277.17 g/mol
Exact Mass277.18
IUPAC NameN-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H24BNO3/c1-14(2)15(3,4)20-16(19-14)12-6-8-13(9-7-12)17-10-11-18-5/h6-9,17H,10-11H2,1-5H3
InChIKeyHKYDNIHLNFKPSO-UHFFFAOYSA-N
XLogP2.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 90202650) is N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is COCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is HKYDNIHLNFKPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO3/c1-14(2)15(3,4)20-16(19-14)12-6-8-13(9-7-12)17-10-11-18-5/h6-9,17H,10-11H2,1-5H3.
What are the key properties of N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 277.17 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 90202650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).