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

C17H27BN2O3 — CID 71113316

IUPACN-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C1CCOCC1
InChIInChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)13-6-7-15(19-12-13)20(5)14-8-10-21-11-9-14/h6-7,12,14H,8-11H2,1-5H3
InChIKeyKBNJUCXLZHEFGU-UHFFFAOYSA-N
MW318.23 g/mol
LogP2.00
Rot. Bonds3

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

N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 71113316) has the molecular formula C17H27BN2O3 and a molecular weight of 318.23 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID71113316
Molecular FormulaC17H27BN2O3
Molecular Weight318.23 g/mol
Exact Mass318.21
IUPAC NameN-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C1CCOCC1
InChIInChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)13-6-7-15(19-12-13)20(5)14-8-10-21-11-9-14/h6-7,12,14H,8-11H2,1-5H3
InChIKeyKBNJUCXLZHEFGU-UHFFFAOYSA-N
XLogP2.00
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
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 N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 71113316) is N-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 N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CN(c1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C1CCOCC1.
What is the InChIKey of N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is KBNJUCXLZHEFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)13-6-7-15(19-12-13)20(5)14-8-10-21-11-9-14/h6-7,12,14H,8-11H2,1-5H3.
What are the key properties of N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
N-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 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-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 71113316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).