1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine

C15H20ClN — CID 66394693

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine
SMILESClCC1CCCN(CC2Cc3ccccc32)C1
InChIInChI=1S/C15H20ClN/c16-9-12-4-3-7-17(10-12)11-14-8-13-5-1-2-6-15(13)14/h1-2,5-6,12,14H,3-4,7-11H2
InChIKeyDFBJOUMYKTVEMC-UHFFFAOYSA-N
MW249.78 g/mol
LogP3.28
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine (PubChem CID 66394693) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine
PubChem CID66394693
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine
SMILESClCC1CCCN(CC2Cc3ccccc32)C1
InChIInChI=1S/C15H20ClN/c16-9-12-4-3-7-17(10-12)11-14-8-13-5-1-2-6-15(13)14/h1-2,5-6,12,14H,3-4,7-11H2
InChIKeyDFBJOUMYKTVEMC-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine (CID 66394693) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine is ClCC1CCCN(CC2Cc3ccccc32)C1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine?
The InChIKey is DFBJOUMYKTVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c16-9-12-4-3-7-17(10-12)11-14-8-13-5-1-2-6-15(13)14/h1-2,5-6,12,14H,3-4,7-11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine has a molecular weight of 249.78 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(chloromethyl)piperidine is sourced from PubChem (CID 66394693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).