3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane

C10H18BrN — CID 171937104

IUPAC3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane
SMILESBrCCC1CC2CCCC(C1)N2
InChIInChI=1S/C10H18BrN/c11-5-4-8-6-9-2-1-3-10(7-8)12-9/h8-10,12H,1-7H2
InChIKeyUCDLXHCSKJPBDS-UHFFFAOYSA-N
MW232.16 g/mol
LogP2.69
Rot. Bonds2

About 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane

3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane (PubChem CID 171937104) has the molecular formula C10H18BrN and a molecular weight of 232.16 g/mol. Its IUPAC name is 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane
PubChem CID171937104
Molecular FormulaC10H18BrN
Molecular Weight232.16 g/mol
Exact Mass231.06
IUPAC Name3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane
SMILESBrCCC1CC2CCCC(C1)N2
InChIInChI=1S/C10H18BrN/c11-5-4-8-6-9-2-1-3-10(7-8)12-9/h8-10,12H,1-7H2
InChIKeyUCDLXHCSKJPBDS-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-9-azabicyclo[3.3.1]nonane
CID 171936273
2-(8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 79614840
6-azabicyclo[3.1.1]heptane;methanol
CID 169176721
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(cyclobutylmethyl)-N-ethylethanamine
CID 107399300
3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane
CID 79615695
3-butyl-8-azabicyclo[3.2.1]octane
CID 68907966
N-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-N-ethylcyclopentanamine
CID 79614979
(1R,5S)-3-fluoro-9-azabicyclo[3.3.1]nonane
CID 135395892
8-azabicyclo[3.2.1]octane;hydron
CID 68548681
3-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 126844570
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-cyclopropylethanone
CID 171938145
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane (CID 171937104) is 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane is BrCCC1CC2CCCC(C1)N2.
What is the InChIKey of 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane?
The InChIKey is UCDLXHCSKJPBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN/c11-5-4-8-6-9-2-1-3-10(7-8)12-9/h8-10,12H,1-7H2.
What are the key properties of 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane?
3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane has a molecular weight of 232.16 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 171937104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).