1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane

C12H14BrN — CID 84804230

IUPAC1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane
SMILESBrc1ccccc1C12CNCC(C1)C2
InChIInChI=1S/C12H14BrN/c13-11-4-2-1-3-10(11)12-5-9(6-12)7-14-8-12/h1-4,9,14H,5-8H2
InChIKeyHCEKUJBNIKQWRD-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.70
Rot. Bonds1

About 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane

1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane (PubChem CID 84804230) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane
PubChem CID84804230
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane
SMILESBrc1ccccc1C12CNCC(C1)C2
InChIInChI=1S/C12H14BrN/c13-11-4-2-1-3-10(11)12-5-9(6-12)7-14-8-12/h1-4,9,14H,5-8H2
InChIKeyHCEKUJBNIKQWRD-UHFFFAOYSA-N
XLogP2.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane (CID 84804230) is 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane is Brc1ccccc1C12CNCC(C1)C2.
What is the InChIKey of 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane?
The InChIKey is HCEKUJBNIKQWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-11-4-2-1-3-10(11)12-5-9(6-12)7-14-8-12/h1-4,9,14H,5-8H2.
What are the key properties of 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane?
1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane has a molecular weight of 252.15 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 84804230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).