(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride

C13H20Cl2N2 — CID 155921130

IUPAC(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
SMILESCl.Cl.c1ccc(CN2C[C@@H]3CC[C@H]2CN3)cc1
InChIInChI=1S/C13H18N2.2ClH/c1-2-4-11(5-3-1)9-15-10-12-6-7-13(15)8-14-12;;/h1-5,12-14H,6-10H2;2*1H/t12-,13-;;/m0../s1
InChIKeyUUJFVQTWTRPQPD-NJHZPMQHSA-N
MW275.22 g/mol
LogP2.47
Rot. Bonds2

About (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride

(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride (PubChem CID 155921130) has the molecular formula C13H20Cl2N2 and a molecular weight of 275.22 g/mol. Its IUPAC name is (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride.

Molecular Properties

Compound Name(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
PubChem CID155921130
Molecular FormulaC13H20Cl2N2
Molecular Weight275.22 g/mol
Exact Mass274.10
IUPAC Name(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
SMILESCl.Cl.c1ccc(CN2C[C@@H]3CC[C@H]2CN3)cc1
InChIInChI=1S/C13H18N2.2ClH/c1-2-4-11(5-3-1)9-15-10-12-6-7-13(15)8-14-12;;/h1-5,12-14H,6-10H2;2*1H/t12-,13-;;/m0../s1
InChIKeyUUJFVQTWTRPQPD-NJHZPMQHSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride?
The IUPAC name of (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride (CID 155921130) is (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride.
What is the SMILES notation for (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride?
The canonical SMILES for (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride is Cl.Cl.c1ccc(CN2C[C@@H]3CC[C@H]2CN3)cc1.
What is the InChIKey of (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride?
The InChIKey is UUJFVQTWTRPQPD-NJHZPMQHSA-N. The full InChI is InChI=1S/C13H18N2.2ClH/c1-2-4-11(5-3-1)9-15-10-12-6-7-13(15)8-14-12;;/h1-5,12-14H,6-10H2;2*1H/t12-,13-;;/m0../s1.
What are the key properties of (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride?
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride has a molecular weight of 275.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride is sourced from PubChem (CID 155921130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).