2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane

C13H16BrN — CID 107081644

IUPAC2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane
SMILESBrCc1ccccc1N1CC2CCC1C2
InChIInChI=1S/C13H16BrN/c14-8-11-3-1-2-4-13(11)15-9-10-5-6-12(15)7-10/h1-4,10,12H,5-9H2
InChIKeyLOWGCGCXUQFTBV-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.57
Rot. Bonds2

About 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane

2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 107081644) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane
PubChem CID107081644
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane
SMILESBrCc1ccccc1N1CC2CCC1C2
InChIInChI=1S/C13H16BrN/c14-8-11-3-1-2-4-13(11)15-9-10-5-6-12(15)7-10/h1-4,10,12H,5-9H2
InChIKeyLOWGCGCXUQFTBV-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane (CID 107081644) is 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane is BrCc1ccccc1N1CC2CCC1C2.
What is the InChIKey of 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is LOWGCGCXUQFTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c14-8-11-3-1-2-4-13(11)15-9-10-5-6-12(15)7-10/h1-4,10,12H,5-9H2.
What are the key properties of 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane?
2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 266.18 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 107081644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).