4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

C16H20BNO2 — CID 53217195

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCC1(C)OB(c2ccc(N)c3ccccc23)OC1(C)C
InChIInChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)13-9-10-14(18)12-8-6-5-7-11(12)13/h5-10H,18H2,1-4H3
InChIKeyYAQGFMZVTUQUSY-UHFFFAOYSA-N
MW269.15 g/mol
LogP2.72
Rot. Bonds1

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (PubChem CID 53217195) has the molecular formula C16H20BNO2 and a molecular weight of 269.15 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
PubChem CID53217195
Molecular FormulaC16H20BNO2
Molecular Weight269.15 g/mol
Exact Mass269.16
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCC1(C)OB(c2ccc(N)c3ccccc23)OC1(C)C
InChIInChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)13-9-10-14(18)12-8-6-5-7-11(12)13/h5-10H,18H2,1-4H3
InChIKeyYAQGFMZVTUQUSY-UHFFFAOYSA-N
XLogP2.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (CID 53217195) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is CC1(C)OB(c2ccc(N)c3ccccc23)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The InChIKey is YAQGFMZVTUQUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)13-9-10-14(18)12-8-6-5-7-11(12)13/h5-10H,18H2,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine has a molecular weight of 269.15 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is sourced from PubChem (CID 53217195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).