1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

C15H20ClN — CID 65320115

IUPAC1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESClCc1ccccc1N1CCCC2CCCC21
InChIInChI=1S/C15H20ClN/c16-11-13-5-1-2-8-15(13)17-10-4-7-12-6-3-9-14(12)17/h1-2,5,8,12,14H,3-4,6-7,9-11H2
InChIKeyRAFQHTRFBLXIIB-UHFFFAOYSA-N
MW249.78 g/mol
LogP4.19
Rot. Bonds2

About 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 65320115) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID65320115
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESClCc1ccccc1N1CCCC2CCCC21
InChIInChI=1S/C15H20ClN/c16-11-13-5-1-2-8-15(13)17-10-4-7-12-6-3-9-14(12)17/h1-2,5,8,12,14H,3-4,6-7,9-11H2
InChIKeyRAFQHTRFBLXIIB-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 54.19
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-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 65320115) is 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is ClCc1ccccc1N1CCCC2CCCC21.
What is the InChIKey of 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is RAFQHTRFBLXIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c16-11-13-5-1-2-8-15(13)17-10-4-7-12-6-3-9-14(12)17/h1-2,5,8,12,14H,3-4,6-7,9-11H2.
What are the key properties of 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 249.78 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 65320115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).