(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane

C15H19BrN4 — CID 10520770

IUPAC(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane
SMILES[N-]=[N+]=NC1CC[C@H]2C(Br)CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C15H19BrN4/c16-12-6-8-15-13(18-19-17)7-9-14(12)20(15)10-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12?,13?,14-,15-/m0/s1
InChIKeyAFZGYSNJNHEFDE-WUCCLRPBSA-N
MW335.25 g/mol
LogP4.26
Rot. Bonds3

About (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane

(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane (PubChem CID 10520770) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane
PubChem CID10520770
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane
SMILES[N-]=[N+]=NC1CC[C@H]2C(Br)CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C15H19BrN4/c16-12-6-8-15-13(18-19-17)7-9-14(12)20(15)10-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12?,13?,14-,15-/m0/s1
InChIKeyAFZGYSNJNHEFDE-WUCCLRPBSA-N
XLogP4.26
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane (CID 10520770) is (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane is [N-]=[N+]=NC1CC[C@H]2C(Br)CC[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane?
The InChIKey is AFZGYSNJNHEFDE-WUCCLRPBSA-N. The full InChI is InChI=1S/C15H19BrN4/c16-12-6-8-15-13(18-19-17)7-9-14(12)20(15)10-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12?,13?,14-,15-/m0/s1.
What are the key properties of (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane?
(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane has a molecular weight of 335.25 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 10520770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).