(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C15H24Cl2N2 — CID 15616359

IUPAC(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESC[C@@H](N[C@@H]1CN2CCC1CC2)c1ccccc1.Cl.Cl
InChIInChI=1S/C15H22N2.2ClH/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17;;/h2-6,12,14-16H,7-11H2,1H3;2*1H/t12-,15-;;/m1../s1
InChIKeyBABMCKVVGDIUCA-DGPOFWGLSA-N
MW303.28 g/mol
LogP3.28
Rot. Bonds3

About (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 15616359) has the molecular formula C15H24Cl2N2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID15616359
Molecular FormulaC15H24Cl2N2
Molecular Weight303.28 g/mol
Exact Mass302.13
IUPAC Name(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESC[C@@H](N[C@@H]1CN2CCC1CC2)c1ccccc1.Cl.Cl
InChIInChI=1S/C15H22N2.2ClH/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17;;/h2-6,12,14-16H,7-11H2,1H3;2*1H/t12-,15-;;/m1../s1
InChIKeyBABMCKVVGDIUCA-DGPOFWGLSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 15616359) is (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is C[C@@H](N[C@@H]1CN2CCC1CC2)c1ccccc1.Cl.Cl.
What is the InChIKey of (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is BABMCKVVGDIUCA-DGPOFWGLSA-N. The full InChI is InChI=1S/C15H22N2.2ClH/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17;;/h2-6,12,14-16H,7-11H2,1H3;2*1H/t12-,15-;;/m1../s1.
What are the key properties of (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 303.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 15616359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).