6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine

C16H20BClN2O2 — CID 145443899

IUPAC6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine
SMILESCNc1cnc2c(B3OC(C)(C)C(C)(C)O3)cc(Cl)cc2c1
InChIInChI=1S/C16H20BClN2O2/c1-15(2)16(3,4)22-17(21-15)13-8-11(18)6-10-7-12(19-5)9-20-14(10)13/h6-9,19H,1-5H3
InChIKeyFWUOYSVGHCZSKW-UHFFFAOYSA-N
MW318.61 g/mol
LogP3.23
Rot. Bonds2

About 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine

6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine (PubChem CID 145443899) has the molecular formula C16H20BClN2O2 and a molecular weight of 318.61 g/mol. Its IUPAC name is 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine
PubChem CID145443899
Molecular FormulaC16H20BClN2O2
Molecular Weight318.61 g/mol
Exact Mass318.13
IUPAC Name6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine
SMILESCNc1cnc2c(B3OC(C)(C)C(C)(C)O3)cc(Cl)cc2c1
InChIInChI=1S/C16H20BClN2O2/c1-15(2)16(3,4)22-17(21-15)13-8-11(18)6-10-7-12(19-5)9-20-14(10)13/h6-9,19H,1-5H3
InChIKeyFWUOYSVGHCZSKW-UHFFFAOYSA-N
XLogP3.23
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-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 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine?
The IUPAC name of 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine (CID 145443899) is 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine.
What is the SMILES notation for 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine?
The canonical SMILES for 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine is CNc1cnc2c(B3OC(C)(C)C(C)(C)O3)cc(Cl)cc2c1.
What is the InChIKey of 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine?
The InChIKey is FWUOYSVGHCZSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClN2O2/c1-15(2)16(3,4)22-17(21-15)13-8-11(18)6-10-7-12(19-5)9-20-14(10)13/h6-9,19H,1-5H3.
What are the key properties of 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine?
6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine has a molecular weight of 318.61 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-amine is sourced from PubChem (CID 145443899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).