5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine

C13H16FN3 — CID 82569995

IUPAC5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine
SMILESCC(C)CNc1nccc2c(F)ccc(N)c12
InChIInChI=1S/C13H16FN3/c1-8(2)7-17-13-12-9(5-6-16-13)10(14)3-4-11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17)
InChIKeyDTCYNOWUSSCFFD-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.02
Rot. Bonds3

About 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine

5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine (PubChem CID 82569995) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine.

Molecular Properties

Compound Name5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine
PubChem CID82569995
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine
SMILESCC(C)CNc1nccc2c(F)ccc(N)c12
InChIInChI=1S/C13H16FN3/c1-8(2)7-17-13-12-9(5-6-16-13)10(14)3-4-11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17)
InChIKeyDTCYNOWUSSCFFD-UHFFFAOYSA-N
XLogP3.02
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.02
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

1-N-butyl-5-fluoroisoquinoline-1,8-diamine
CID 82569994
2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
CID 82569992
methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate
CID 82570029
5-fluoro-1-N-phenylisoquinoline-1,8-diamine
CID 82570015
1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol
CID 82570587
5-fluoro-1-N-piperidin-4-ylisoquinoline-1,8-diamine
CID 82570043
[3-fluoro-2-(2-methylpropylamino)-4-pyridinyl]methanol
CID 105383169
methyl 8-amino-5-fluoroisoquinoline-1-carboxylate
CID 82572045
5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol
CID 82570683
5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide
CID 82571947
4-N-(2-methylpropyl)quinazoline-2,4-diamine
CID 80770158
8-fluoro-1-methylisoquinolin-5-amine
CID 115014664

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine?
The IUPAC name of 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine (CID 82569995) is 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine.
What is the SMILES notation for 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine?
The canonical SMILES for 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine is CC(C)CNc1nccc2c(F)ccc(N)c12.
What is the InChIKey of 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine?
The InChIKey is DTCYNOWUSSCFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-8(2)7-17-13-12-9(5-6-16-13)10(14)3-4-11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17).
What are the key properties of 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine?
5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine has a molecular weight of 233.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine is sourced from PubChem (CID 82569995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).