1-[5-(chloromethyl)-2-methylphenyl]piperidine

C13H18ClN — CID 118084107

IUPAC1-[5-(chloromethyl)-2-methylphenyl]piperidine
SMILESCc1ccc(CCl)cc1N1CCCCC1
InChIInChI=1S/C13H18ClN/c1-11-5-6-12(10-14)9-13(11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyXUXWHULGRCFYCK-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.72
Rot. Bonds2

About 1-[5-(chloromethyl)-2-methylphenyl]piperidine

1-[5-(chloromethyl)-2-methylphenyl]piperidine (PubChem CID 118084107) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methylphenyl]piperidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methylphenyl]piperidine
PubChem CID118084107
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name1-[5-(chloromethyl)-2-methylphenyl]piperidine
SMILESCc1ccc(CCl)cc1N1CCCCC1
InChIInChI=1S/C13H18ClN/c1-11-5-6-12(10-14)9-13(11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyXUXWHULGRCFYCK-UHFFFAOYSA-N
XLogP3.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.72
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-[5-(chloromethyl)-2-methylphenyl]piperidine?
The IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]piperidine (CID 118084107) is 1-[5-(chloromethyl)-2-methylphenyl]piperidine.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methylphenyl]piperidine?
The canonical SMILES for 1-[5-(chloromethyl)-2-methylphenyl]piperidine is Cc1ccc(CCl)cc1N1CCCCC1.
What is the InChIKey of 1-[5-(chloromethyl)-2-methylphenyl]piperidine?
The InChIKey is XUXWHULGRCFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-11-5-6-12(10-14)9-13(11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-2-methylphenyl]piperidine?
1-[5-(chloromethyl)-2-methylphenyl]piperidine has a molecular weight of 223.75 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 1-[5-(chloromethyl)-2-methylphenyl]piperidine is sourced from PubChem (CID 118084107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).