4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline

C16H17BrN2 — CID 80668327

IUPAC4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline
SMILESBrC1CC2CCC(C1)N2c1ccnc2ccccc12
InChIInChI=1S/C16H17BrN2/c17-11-9-12-5-6-13(10-11)19(12)16-7-8-18-15-4-2-1-3-14(15)16/h1-4,7-8,11-13H,5-6,9-10H2
InChIKeySILSNTQEMNYXOD-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.13
Rot. Bonds1

About 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline

4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline (PubChem CID 80668327) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline.

Molecular Properties

Compound Name4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline
PubChem CID80668327
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline
SMILESBrC1CC2CCC(C1)N2c1ccnc2ccccc12
InChIInChI=1S/C16H17BrN2/c17-11-9-12-5-6-13(10-11)19(12)16-7-8-18-15-4-2-1-3-14(15)16/h1-4,7-8,11-13H,5-6,9-10H2
InChIKeySILSNTQEMNYXOD-UHFFFAOYSA-N
XLogP4.13
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline?
The IUPAC name of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline (CID 80668327) is 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline.
What is the SMILES notation for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline?
The canonical SMILES for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline is BrC1CC2CCC(C1)N2c1ccnc2ccccc12.
What is the InChIKey of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline?
The InChIKey is SILSNTQEMNYXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c17-11-9-12-5-6-13(10-11)19(12)16-7-8-18-15-4-2-1-3-14(15)16/h1-4,7-8,11-13H,5-6,9-10H2.
What are the key properties of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline?
4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline has a molecular weight of 317.23 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)quinoline is sourced from PubChem (CID 80668327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).