N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C15H17BrN2O2 — CID 106543100

IUPACN-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCC(CBr)C(C)Nc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H17BrN2O2/c1-9(7-16)10(2)18-15-12-6-14-13(19-8-20-14)5-11(12)3-4-17-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyGJMDGKMZTBFSKU-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.79
Rot. Bonds4

About N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106543100) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106543100
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC NameN-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCC(CBr)C(C)Nc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H17BrN2O2/c1-9(7-16)10(2)18-15-12-6-14-13(19-8-20-14)5-11(12)3-4-17-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyGJMDGKMZTBFSKU-UHFFFAOYSA-N
XLogP3.79
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(1-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537549
N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538917
1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol
CID 106543097
4-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-1,4-diamine
CID 106543461
N-(1-cyclopentylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538685
N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106231129
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-pentan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106537238
N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539941
4-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)pentane-2,4-diamine
CID 106543511
N-(2-methylsulfinylpropyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539645
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106543100) is N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is CC(CBr)C(C)Nc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is GJMDGKMZTBFSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9(7-16)10(2)18-15-12-6-14-13(19-8-20-14)5-11(12)3-4-17-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18).
What are the key properties of N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 337.22 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106543100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).