6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine

C17H22BrN3 — CID 106007171

IUPAC6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine
SMILESNc1cnc2ccc(Br)cc2c1NCCCC1CCCC1
InChIInChI=1S/C17H22BrN3/c18-13-7-8-16-14(10-13)17(15(19)11-21-16)20-9-3-6-12-4-1-2-5-12/h7-8,10-12H,1-6,9,19H2,(H,20,21)
InChIKeyICRPHHOEVVJQOS-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.96
Rot. Bonds5

About 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine

6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine (PubChem CID 106007171) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine
PubChem CID106007171
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine
SMILESNc1cnc2ccc(Br)cc2c1NCCCC1CCCC1
InChIInChI=1S/C17H22BrN3/c18-13-7-8-16-14(10-13)17(15(19)11-21-16)20-9-3-6-12-4-1-2-5-12/h7-8,10-12H,1-6,9,19H2,(H,20,21)
InChIKeyICRPHHOEVVJQOS-UHFFFAOYSA-N
XLogP4.96
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine (CID 106007171) is 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine is Nc1cnc2ccc(Br)cc2c1NCCCC1CCCC1.
What is the InChIKey of 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine?
The InChIKey is ICRPHHOEVVJQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c18-13-7-8-16-14(10-13)17(15(19)11-21-16)20-9-3-6-12-4-1-2-5-12/h7-8,10-12H,1-6,9,19H2,(H,20,21).
What are the key properties of 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine?
6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine has a molecular weight of 348.29 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine is sourced from PubChem (CID 106007171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).