1-N-butyl-5-fluoroisoquinoline-1,8-diamine

C13H16FN3 — CID 82569994

IUPAC1-N-butyl-5-fluoroisoquinoline-1,8-diamine
SMILESCCCCNc1nccc2c(F)ccc(N)c12
InChIInChI=1S/C13H16FN3/c1-2-3-7-16-13-12-9(6-8-17-13)10(14)4-5-11(12)15/h4-6,8H,2-3,7,15H2,1H3,(H,16,17)
InChIKeyROJSEIIGFMAGAB-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.17
Rot. Bonds4

About 1-N-butyl-5-fluoroisoquinoline-1,8-diamine

1-N-butyl-5-fluoroisoquinoline-1,8-diamine (PubChem CID 82569994) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-N-butyl-5-fluoroisoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-butyl-5-fluoroisoquinoline-1,8-diamine
PubChem CID82569994
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name1-N-butyl-5-fluoroisoquinoline-1,8-diamine
SMILESCCCCNc1nccc2c(F)ccc(N)c12
InChIInChI=1S/C13H16FN3/c1-2-3-7-16-13-12-9(6-8-17-13)10(14)4-5-11(12)15/h4-6,8H,2-3,7,15H2,1H3,(H,16,17)
InChIKeyROJSEIIGFMAGAB-UHFFFAOYSA-N
XLogP3.17
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-butyl-5-fluoroisoquinoline-1,8-diamine 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 1-N-butyl-5-fluoroisoquinoline-1,8-diamine?
The IUPAC name of 1-N-butyl-5-fluoroisoquinoline-1,8-diamine (CID 82569994) is 1-N-butyl-5-fluoroisoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-butyl-5-fluoroisoquinoline-1,8-diamine?
The canonical SMILES for 1-N-butyl-5-fluoroisoquinoline-1,8-diamine is CCCCNc1nccc2c(F)ccc(N)c12.
What is the InChIKey of 1-N-butyl-5-fluoroisoquinoline-1,8-diamine?
The InChIKey is ROJSEIIGFMAGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-2-3-7-16-13-12-9(6-8-17-13)10(14)4-5-11(12)15/h4-6,8H,2-3,7,15H2,1H3,(H,16,17).
What are the key properties of 1-N-butyl-5-fluoroisoquinoline-1,8-diamine?
1-N-butyl-5-fluoroisoquinoline-1,8-diamine has a molecular weight of 233.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-5-fluoroisoquinoline-1,8-diamine is sourced from PubChem (CID 82569994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).