2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine

C13H16ClN3 — CID 11747039

IUPAC2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine
SMILESCC(C)CNc1c(N)c(Cl)nc2ccccc12
InChIInChI=1S/C13H16ClN3/c1-8(2)7-16-12-9-5-3-4-6-10(9)17-13(14)11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17)
InChIKeyJARNINMUMFRNPS-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.54
Rot. Bonds3

About 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine

2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine (PubChem CID 11747039) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine
PubChem CID11747039
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine
SMILESCC(C)CNc1c(N)c(Cl)nc2ccccc12
InChIInChI=1S/C13H16ClN3/c1-8(2)7-16-12-9-5-3-4-6-10(9)17-13(14)11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17)
InChIKeyJARNINMUMFRNPS-UHFFFAOYSA-N
XLogP3.54
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine?
The IUPAC name of 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine (CID 11747039) is 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine.
What is the SMILES notation for 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine?
The canonical SMILES for 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine is CC(C)CNc1c(N)c(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine?
The InChIKey is JARNINMUMFRNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-8(2)7-16-12-9-5-3-4-6-10(9)17-13(14)11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine?
2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine has a molecular weight of 249.75 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine is sourced from PubChem (CID 11747039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).