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

C17H22BN3O2 — CID 101043146

IUPACN-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccnc(NCc3ccccn3)c2)OC1(C)C
InChIInChI=1S/C17H22BN3O2/c1-16(2)17(3,4)23-18(22-16)13-8-10-20-15(11-13)21-12-14-7-5-6-9-19-14/h5-11H,12H2,1-4H3,(H,20,21)
InChIKeyVAPQHVKKSQCKRW-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.39
Rot. Bonds4

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

N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 101043146) has the molecular formula C17H22BN3O2 and a molecular weight of 311.19 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID101043146
Molecular FormulaC17H22BN3O2
Molecular Weight311.19 g/mol
Exact Mass311.18
IUPAC NameN-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccnc(NCc3ccccn3)c2)OC1(C)C
InChIInChI=1S/C17H22BN3O2/c1-16(2)17(3,4)23-18(22-16)13-8-10-20-15(11-13)21-12-14-7-5-6-9-19-14/h5-11H,12H2,1-4H3,(H,20,21)
InChIKeyVAPQHVKKSQCKRW-UHFFFAOYSA-N
XLogP2.39
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.39
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 N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 101043146) is N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccnc(NCc3ccccn3)c2)OC1(C)C.
What is the InChIKey of N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is VAPQHVKKSQCKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O2/c1-16(2)17(3,4)23-18(22-16)13-8-10-20-15(11-13)21-12-14-7-5-6-9-19-14/h5-11H,12H2,1-4H3,(H,20,21).
What are the key properties of N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 311.19 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 101043146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).