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

C17H22BN3O2 — CID 140867497

IUPACN-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1cc(Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)ccn1
InChIInChI=1S/C17H22BN3O2/c1-12-10-14(7-9-19-12)21-15-11-13(6-8-20-15)18-22-16(2,3)17(4,5)23-18/h6-11H,1-5H3,(H,19,20,21)
InChIKeyYHTSETYKYYPBNU-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.83
Rot. Bonds3

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

N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 140867497) has the molecular formula C17H22BN3O2 and a molecular weight of 311.19 g/mol. Its IUPAC name is N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID140867497
Molecular FormulaC17H22BN3O2
Molecular Weight311.19 g/mol
Exact Mass311.18
IUPAC NameN-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1cc(Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)ccn1
InChIInChI=1S/C17H22BN3O2/c1-12-10-14(7-9-19-12)21-15-11-13(6-8-20-15)18-22-16(2,3)17(4,5)23-18/h6-11H,1-5H3,(H,19,20,21)
InChIKeyYHTSETYKYYPBNU-UHFFFAOYSA-N
XLogP2.83
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.83
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-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 140867497) is N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is Cc1cc(Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)ccn1.
What is the InChIKey of N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is YHTSETYKYYPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O2/c1-12-10-14(7-9-19-12)21-15-11-13(6-8-20-15)18-22-16(2,3)17(4,5)23-18/h6-11H,1-5H3,(H,19,20,21).
What are the key properties of N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
N-(2-methyl-4-pyridinyl)-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 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 140867497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).