(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene

C23H32N2O2 — CID 91328187

IUPAC(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene
SMILESCC.Cc1ccccc1[N+](=O)[O-].c1ccc(C[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C14H19N.C7H7NO2.C2H6/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15;1-6-4-2-3-5-7(6)8(9)10;1-2/h1-5,13-14H,6-11H2;2-5H,1H3;1-2H3/t14-;;/m0../s1
InChIKeyBNFFAINCAJUTFH-UTLKBRERSA-N
MW368.52 g/mol
LogP5.50
Rot. Bonds3

About (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene

(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene (PubChem CID 91328187) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene.

Molecular Properties

Compound Name(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene
PubChem CID91328187
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene
SMILESCC.Cc1ccccc1[N+](=O)[O-].c1ccc(C[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C14H19N.C7H7NO2.C2H6/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15;1-6-4-2-3-5-7(6)8(9)10;1-2/h1-5,13-14H,6-11H2;2-5H,1H3;1-2H3/t14-;;/m0../s1
InChIKeyBNFFAINCAJUTFH-UTLKBRERSA-N
XLogP5.50
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene?
The IUPAC name of (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene (CID 91328187) is (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene.
What is the SMILES notation for (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene?
The canonical SMILES for (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene is CC.Cc1ccccc1[N+](=O)[O-].c1ccc(C[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene?
The InChIKey is BNFFAINCAJUTFH-UTLKBRERSA-N. The full InChI is InChI=1S/C14H19N.C7H7NO2.C2H6/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15;1-6-4-2-3-5-7(6)8(9)10;1-2/h1-5,13-14H,6-11H2;2-5H,1H3;1-2H3/t14-;;/m0../s1.
What are the key properties of (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene?
(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene has a molecular weight of 368.52 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;1-methyl-2-nitrobenzene is sourced from PubChem (CID 91328187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).