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

C18H23BN2O2 — CID 44755164

IUPACN-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(NCc3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C18H23BN2O2/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(21-13-15)20-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,20,21)
InChIKeyBWIHFPRFKBKWMU-UHFFFAOYSA-N
MW310.21 g/mol
LogP2.99
Rot. Bonds4

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

N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 44755164) has the molecular formula C18H23BN2O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID44755164
Molecular FormulaC18H23BN2O2
Molecular Weight310.21 g/mol
Exact Mass310.19
IUPAC NameN-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(NCc3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C18H23BN2O2/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(21-13-15)20-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,20,21)
InChIKeyBWIHFPRFKBKWMU-UHFFFAOYSA-N
XLogP2.99
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 44755164) is N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(NCc3ccccc3)nc2)OC1(C)C.
What is the InChIKey of N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is BWIHFPRFKBKWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O2/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(21-13-15)20-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,20,21).
What are the key properties of N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 310.21 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 44755164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).