3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine

C13H25ClN2 — CID 63386793

IUPAC3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine
SMILESClCC1CCCN(CCCN2CCCC2)C1
InChIInChI=1S/C13H25ClN2/c14-11-13-5-3-8-16(12-13)10-4-9-15-6-1-2-7-15/h13H,1-12H2
InChIKeyYCHTUPJBJKPDML-UHFFFAOYSA-N
MW244.81 g/mol
LogP2.42
Rot. Bonds5

About 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine

3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine (PubChem CID 63386793) has the molecular formula C13H25ClN2 and a molecular weight of 244.81 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine
PubChem CID63386793
Molecular FormulaC13H25ClN2
Molecular Weight244.81 g/mol
Exact Mass244.17
IUPAC Name3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine
SMILESClCC1CCCN(CCCN2CCCC2)C1
InChIInChI=1S/C13H25ClN2/c14-11-13-5-3-8-16(12-13)10-4-9-15-6-1-2-7-15/h13H,1-12H2
InChIKeyYCHTUPJBJKPDML-UHFFFAOYSA-N
XLogP2.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]piperidine
CID 103183947
3-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine
CID 104567099
N-[[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]methyl]propan-2-amine
CID 62581880
[1-(3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanol
CID 53211509
(3S)-3-(chloromethyl)-1-methylpiperidine
CID 1268113
N-[[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]methyl]propan-1-amine
CID 62582031
[(3R)-1-(2-chloroethyl)piperidin-3-yl]methanol
CID 124679316
3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine
CID 115518381
3-(chloromethyl)-1-(2-fluoroethyl)pyrrolidine
CID 80694827
[1-(3-fluoropropyl)piperidin-3-yl]methanamine
CID 81107283
3-(chloromethyl)-1-(oxolan-2-ylmethyl)piperidine
CID 63386733
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine?
The IUPAC name of 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine (CID 63386793) is 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine.
What is the SMILES notation for 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine?
The canonical SMILES for 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine is ClCC1CCCN(CCCN2CCCC2)C1.
What is the InChIKey of 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine?
The InChIKey is YCHTUPJBJKPDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2/c14-11-13-5-3-8-16(12-13)10-4-9-15-6-1-2-7-15/h13H,1-12H2.
What are the key properties of 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine?
3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine has a molecular weight of 244.81 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(3-pyrrolidin-1-ylpropyl)piperidine is sourced from PubChem (CID 63386793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).