(1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane

C14H19N — CID 99645713

IUPAC(1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane
SMILESc1ccc(CC2C[C@@H]3CC[C@@H](C2)N3)cc1
InChIInChI=1S/C14H19N/c1-2-4-11(5-3-1)8-12-9-13-6-7-14(10-12)15-13/h1-5,12-15H,6-10H2/t13-,14-/m0/s1
InChIKeyXEAIOOIYKSSSPU-KBPBESRZSA-N
MW201.31 g/mol
LogP2.76
Rot. Bonds2

About (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane

(1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane (PubChem CID 99645713) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane
PubChem CID99645713
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name(1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane
SMILESc1ccc(CC2C[C@@H]3CC[C@@H](C2)N3)cc1
InChIInChI=1S/C14H19N/c1-2-4-11(5-3-1)8-12-9-13-6-7-14(10-12)15-13/h1-5,12-15H,6-10H2/t13-,14-/m0/s1
InChIKeyXEAIOOIYKSSSPU-KBPBESRZSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane (CID 99645713) is (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane is c1ccc(CC2C[C@@H]3CC[C@@H](C2)N3)cc1.
What is the InChIKey of (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane?
The InChIKey is XEAIOOIYKSSSPU-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19N/c1-2-4-11(5-3-1)8-12-9-13-6-7-14(10-12)15-13/h1-5,12-15H,6-10H2/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane?
(1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane has a molecular weight of 201.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 99645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).