6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine

C16H20BrN3O — CID 63826014

IUPAC6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine
SMILESNc1cnc2ccc(Br)cc2c1NCCOC1CCCC1
InChIInChI=1S/C16H20BrN3O/c17-11-5-6-15-13(9-11)16(14(18)10-20-15)19-7-8-21-12-3-1-2-4-12/h5-6,9-10,12H,1-4,7-8,18H2,(H,19,20)
InChIKeyYEGKXHODXDRBCG-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.95
Rot. Bonds5

About 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine

6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine (PubChem CID 63826014) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine
PubChem CID63826014
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine
SMILESNc1cnc2ccc(Br)cc2c1NCCOC1CCCC1
InChIInChI=1S/C16H20BrN3O/c17-11-5-6-15-13(9-11)16(14(18)10-20-15)19-7-8-21-12-3-1-2-4-12/h5-6,9-10,12H,1-4,7-8,18H2,(H,19,20)
InChIKeyYEGKXHODXDRBCG-UHFFFAOYSA-N
XLogP3.95
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-cyclopentyloxyethyl)quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine (CID 63826014) is 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine is Nc1cnc2ccc(Br)cc2c1NCCOC1CCCC1.
What is the InChIKey of 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine?
The InChIKey is YEGKXHODXDRBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c17-11-5-6-15-13(9-11)16(14(18)10-20-15)19-7-8-21-12-3-1-2-4-12/h5-6,9-10,12H,1-4,7-8,18H2,(H,19,20).
What are the key properties of 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine?
6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine has a molecular weight of 350.26 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-(2-cyclopentyloxyethyl)quinoline-3,4-diamine is sourced from PubChem (CID 63826014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).