3-benzyl-3,6-diazabicyclo[3.2.1]octane

C13H18N2 — CID 67130828

IUPAC3-benzyl-3,6-diazabicyclo[3.2.1]octane
SMILESc1ccc(CN2CC3CNC(C3)C2)cc1
InChIInChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-13(10-15)14-7-12/h1-5,12-14H,6-10H2
InChIKeyAUBHIHZMGUSHQY-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.48
Rot. Bonds2

About 3-benzyl-3,6-diazabicyclo[3.2.1]octane

3-benzyl-3,6-diazabicyclo[3.2.1]octane (PubChem CID 67130828) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-benzyl-3,6-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-benzyl-3,6-diazabicyclo[3.2.1]octane
PubChem CID67130828
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-benzyl-3,6-diazabicyclo[3.2.1]octane
SMILESc1ccc(CN2CC3CNC(C3)C2)cc1
InChIInChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-13(10-15)14-7-12/h1-5,12-14H,6-10H2
InChIKeyAUBHIHZMGUSHQY-UHFFFAOYSA-N
XLogP1.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-benzyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 105491534
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide
CID 86812418
(1R,5S)-3-[(3,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.1]octane
CID 124546719
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 82023895
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3,6-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-benzyl-3,6-diazabicyclo[3.2.1]octane (CID 67130828) is 3-benzyl-3,6-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-benzyl-3,6-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-benzyl-3,6-diazabicyclo[3.2.1]octane is c1ccc(CN2CC3CNC(C3)C2)cc1.
What is the InChIKey of 3-benzyl-3,6-diazabicyclo[3.2.1]octane?
The InChIKey is AUBHIHZMGUSHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-13(10-15)14-7-12/h1-5,12-14H,6-10H2.
What are the key properties of 3-benzyl-3,6-diazabicyclo[3.2.1]octane?
3-benzyl-3,6-diazabicyclo[3.2.1]octane has a molecular weight of 202.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3,6-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 67130828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).