(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane

C12H14IN — CID 44519577

IUPAC(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
SMILESI[C@@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C12H14IN/c13-12-10-6-11(12)14(8-10)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12-/m1/s1
InChIKeyKDDUXDOFESMLMQ-IJLUTSLNSA-N
MW299.15 g/mol
LogP2.69
Rot. Bonds2

About (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane

(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane (PubChem CID 44519577) has the molecular formula C12H14IN and a molecular weight of 299.15 g/mol. Its IUPAC name is (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
PubChem CID44519577
Molecular FormulaC12H14IN
Molecular Weight299.15 g/mol
Exact Mass299.02
IUPAC Name(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
SMILESI[C@@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C12H14IN/c13-12-10-6-11(12)14(8-10)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12-/m1/s1
InChIKeyKDDUXDOFESMLMQ-IJLUTSLNSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 129449904
6-benzyl-3,6-diazabicyclo[3.2.0]heptane
CID 83669976
2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 42614357
(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane
CID 44519573
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
(1R,4S,6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 15669538
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 56972812
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 98071497
(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane
CID 10857864
2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione
CID 58078531

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane?
The IUPAC name of (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane (CID 44519577) is (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane is I[C@@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2.
What is the InChIKey of (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane?
The InChIKey is KDDUXDOFESMLMQ-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H14IN/c13-12-10-6-11(12)14(8-10)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12-/m1/s1.
What are the key properties of (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane?
(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane has a molecular weight of 299.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 44519577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).