3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C14H22BN3O2 — CID 170805785

IUPAC3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCc1cncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C14H22BN3O2/c1-10-8-17-9-12(18-10)6-11(7-16)15-19-13(2,3)14(4,5)20-15/h6,8-9H,7,16H2,1-5H3
InChIKeyZWGXMDRXHCSCPO-UHFFFAOYSA-N
MW275.16 g/mol
LogP1.76
Rot. Bonds3

About 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170805785) has the molecular formula C14H22BN3O2 and a molecular weight of 275.16 g/mol. Its IUPAC name is 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170805785
Molecular FormulaC14H22BN3O2
Molecular Weight275.16 g/mol
Exact Mass275.18
IUPAC Name3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCc1cncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C14H22BN3O2/c1-10-8-17-9-12(18-10)6-11(7-16)15-19-13(2,3)14(4,5)20-15/h6,8-9H,7,16H2,1-5H3
InChIKeyZWGXMDRXHCSCPO-UHFFFAOYSA-N
XLogP1.76
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170805785) is 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is Cc1cncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is ZWGXMDRXHCSCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN3O2/c1-10-8-17-9-12(18-10)6-11(7-16)15-19-13(2,3)14(4,5)20-15/h6,8-9H,7,16H2,1-5H3.
What are the key properties of 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 275.16 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170805785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).