3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane

C17H22BrN — CID 80669856

IUPAC3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESBrC1CC2CCC(C1)N2Cc1ccc2c(c1)CCC2
InChIInChI=1S/C17H22BrN/c18-15-9-16-6-7-17(10-15)19(16)11-12-4-5-13-2-1-3-14(13)8-12/h4-5,8,15-17H,1-3,6-7,9-11H2
InChIKeyANHJFRDEADVELV-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.07
Rot. Bonds2

About 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 80669856) has the molecular formula C17H22BrN and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID80669856
Molecular FormulaC17H22BrN
Molecular Weight320.27 g/mol
Exact Mass319.09
IUPAC Name3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESBrC1CC2CCC(C1)N2Cc1ccc2c(c1)CCC2
InChIInChI=1S/C17H22BrN/c18-15-9-16-6-7-17(10-15)19(16)11-12-4-5-13-2-1-3-14(13)8-12/h4-5,8,15-17H,1-3,6-7,9-11H2
InChIKeyANHJFRDEADVELV-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 80669856) is 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane is BrC1CC2CCC(C1)N2Cc1ccc2c(c1)CCC2.
What is the InChIKey of 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is ANHJFRDEADVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN/c18-15-9-16-6-7-17(10-15)19(16)11-12-4-5-13-2-1-3-14(13)8-12/h4-5,8,15-17H,1-3,6-7,9-11H2.
What are the key properties of 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 320.27 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2,3-dihydro-1H-inden-5-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80669856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).