4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine

C11H12BrN3 — CID 82572186

IUPAC4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine
SMILESCNc1ncc(Br)c2c(N)ccc(C)c12
InChIInChI=1S/C11H12BrN3/c1-6-3-4-8(13)10-7(12)5-15-11(14-2)9(6)10/h3-5H,13H2,1-2H3,(H,14,15)
InChIKeyWXCADVLCRSNTRA-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.93
Rot. Bonds1

About 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine

4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine (PubChem CID 82572186) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine.

Molecular Properties

Compound Name4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine
PubChem CID82572186
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine
SMILESCNc1ncc(Br)c2c(N)ccc(C)c12
InChIInChI=1S/C11H12BrN3/c1-6-3-4-8(13)10-7(12)5-15-11(14-2)9(6)10/h3-5H,13H2,1-2H3,(H,14,15)
InChIKeyWXCADVLCRSNTRA-UHFFFAOYSA-N
XLogP2.93
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N,5-dimethylisoquinolin-1-amine
CID 82572195
4,8-dimethylnaphthalene-1,5-diamine;ethane
CID 143882753
3-bromo-2-N,6-dimethylpyridine-2,5-diamine
CID 118034753
5-bromo-2-N-(2,5-dimethylphenyl)pyridine-2,3-diamine
CID 61228858
4-amino-3-bromo-N-(5-bromo-3-methyl-2-pyridinyl)benzenesulfonamide
CID 83167153
7-bromo-N-methyl-1H-pyrazolo[4,5-c]pyridin-4-amine
CID 169113953
5-fluoro-2-N-methylpyridine-2,3-diamine
CID 84648615
3-bromo-5-chloro-N-methylpyridin-2-amine
CID 51356623
3-N,4-dimethylbenzene-1,2,3-triamine
CID 54012745
5-bromo-N-methyl-2-(6-methyl-3-pyridinyl)pyrimidin-4-amine
CID 104823414
2-[(5-amino-4-methylisoquinolin-1-yl)amino]ethanol
CID 82570805
5-bromo-4-N-(5-bromo-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80789337

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine?
The IUPAC name of 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine (CID 82572186) is 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine.
What is the SMILES notation for 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine?
The canonical SMILES for 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine is CNc1ncc(Br)c2c(N)ccc(C)c12.
What is the InChIKey of 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine?
The InChIKey is WXCADVLCRSNTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-6-3-4-8(13)10-7(12)5-15-11(14-2)9(6)10/h3-5H,13H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine?
4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine has a molecular weight of 266.14 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,8-dimethylisoquinoline-1,5-diamine is sourced from PubChem (CID 82572186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).