3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C17H27BN2O3 — CID 174095079

IUPAC3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1NC1CCOCC1
InChIInChI=1S/C17H27BN2O3/c1-12-10-13(18-22-16(2,3)17(4,5)23-18)11-19-15(12)20-14-6-8-21-9-7-14/h10-11,14H,6-9H2,1-5H3,(H,19,20)
InChIKeyGIZVWJUSEYWJSJ-UHFFFAOYSA-N
MW318.23 g/mol
LogP2.28
Rot. Bonds3

About 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 174095079) has the molecular formula C17H27BN2O3 and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID174095079
Molecular FormulaC17H27BN2O3
Molecular Weight318.23 g/mol
Exact Mass318.21
IUPAC Name3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1NC1CCOCC1
InChIInChI=1S/C17H27BN2O3/c1-12-10-13(18-22-16(2,3)17(4,5)23-18)11-19-15(12)20-14-6-8-21-9-7-14/h10-11,14H,6-9H2,1-5H3,(H,19,20)
InChIKeyGIZVWJUSEYWJSJ-UHFFFAOYSA-N
XLogP2.28
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 52.28
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-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 174095079) is 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1NC1CCOCC1.
What is the InChIKey of 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is GIZVWJUSEYWJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O3/c1-12-10-13(18-22-16(2,3)17(4,5)23-18)11-19-15(12)20-14-6-8-21-9-7-14/h10-11,14H,6-9H2,1-5H3,(H,19,20).
What are the key properties of 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 318.23 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 174095079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).