2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine

C13H26ClNO — CID 63386564

IUPAC2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
SMILESCC(C)CCOCCN1CCCCC1CCl
InChIInChI=1S/C13H26ClNO/c1-12(2)6-9-16-10-8-15-7-4-3-5-13(15)11-14/h12-13H,3-11H2,1-2H3
InChIKeyGSPCAEYMNSUHJD-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.14
Rot. Bonds7

About 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine

2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine (PubChem CID 63386564) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
PubChem CID63386564
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
SMILESCC(C)CCOCCN1CCCCC1CCl
InChIInChI=1S/C13H26ClNO/c1-12(2)6-9-16-10-8-15-7-4-3-5-13(15)11-14/h12-13H,3-11H2,1-2H3
InChIKeyGSPCAEYMNSUHJD-UHFFFAOYSA-N
XLogP3.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The IUPAC name of 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine (CID 63386564) is 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The canonical SMILES for 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine is CC(C)CCOCCN1CCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The InChIKey is GSPCAEYMNSUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-12(2)6-9-16-10-8-15-7-4-3-5-13(15)11-14/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine has a molecular weight of 247.81 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine is sourced from PubChem (CID 63386564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).