(1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene

C15H21N — CID 124918346

IUPAC(1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
SMILESCCCN1CCC[C@H]2C[C@H]1c1ccccc12
InChIInChI=1S/C15H21N/c1-2-9-16-10-5-6-12-11-15(16)14-8-4-3-7-13(12)14/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3/t12-,15-/m0/s1
InChIKeyHCZMILOQFKMCJC-WFASDCNBSA-N
MW215.34 g/mol
LogP3.72
Rot. Bonds2

About (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene

(1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene (PubChem CID 124918346) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
PubChem CID124918346
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name(1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
SMILESCCCN1CCC[C@H]2C[C@H]1c1ccccc12
InChIInChI=1S/C15H21N/c1-2-9-16-10-5-6-12-11-15(16)14-8-4-3-7-13(12)14/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3/t12-,15-/m0/s1
InChIKeyHCZMILOQFKMCJC-WFASDCNBSA-N
XLogP3.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The IUPAC name of (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene (CID 124918346) is (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene is CCCN1CCC[C@H]2C[C@H]1c1ccccc12.
What is the InChIKey of (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The InChIKey is HCZMILOQFKMCJC-WFASDCNBSA-N. The full InChI is InChI=1S/C15H21N/c1-2-9-16-10-5-6-12-11-15(16)14-8-4-3-7-13(12)14/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3/t12-,15-/m0/s1.
What are the key properties of (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
(1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene has a molecular weight of 215.34 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 124918346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).