4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine

C9H11BrN2 — CID 102594452

IUPAC4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESNc1ncc(Br)c2c1CCCC2
InChIInChI=1S/C9H11BrN2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h5H,1-4H2,(H2,11,12)
InChIKeyQZTPSDMYQGRZGI-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.31
Rot. Bonds

About 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine

4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine (PubChem CID 102594452) has the molecular formula C9H11BrN2 and a molecular weight of 227.10 g/mol. Its IUPAC name is 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine.

Molecular Properties

Compound Name4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine
PubChem CID102594452
Molecular FormulaC9H11BrN2
Molecular Weight227.10 g/mol
Exact Mass226.01
IUPAC Name4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESNc1ncc(Br)c2c1CCCC2
InChIInChI=1S/C9H11BrN2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h5H,1-4H2,(H2,11,12)
InChIKeyQZTPSDMYQGRZGI-UHFFFAOYSA-N
XLogP2.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-5,6,7,8-tetrahydroisoquinolin-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-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine?
The IUPAC name of 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine (CID 102594452) is 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine.
What is the SMILES notation for 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine?
The canonical SMILES for 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine is Nc1ncc(Br)c2c1CCCC2.
What is the InChIKey of 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine?
The InChIKey is QZTPSDMYQGRZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h5H,1-4H2,(H2,11,12).
What are the key properties of 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine?
4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine has a molecular weight of 227.10 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6,7,8-tetrahydroisoquinolin-1-amine is sourced from PubChem (CID 102594452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).