1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine

C16H21NO2 — CID 174556889

IUPAC1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine
SMILESC1=C(CC2CCCCN2Cc2ccccc2)OOC1
InChIInChI=1S/C16H21NO2/c1-2-6-14(7-3-1)13-17-10-5-4-8-15(17)12-16-9-11-18-19-16/h1-3,6-7,9,15H,4-5,8,10-13H2
InChIKeyKJHWMNMZSISTOT-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.28
Rot. Bonds4

About 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine

1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine (PubChem CID 174556889) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine.

Molecular Properties

Compound Name1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine
PubChem CID174556889
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine
SMILESC1=C(CC2CCCCN2Cc2ccccc2)OOC1
InChIInChI=1S/C16H21NO2/c1-2-6-14(7-3-1)13-17-10-5-4-8-15(17)12-16-9-11-18-19-16/h1-3,6-7,9,15H,4-5,8,10-13H2
InChIKeyKJHWMNMZSISTOT-UHFFFAOYSA-N
XLogP3.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
1-benzyl-2-(3-iodopropyl)piperidine
CID 71648959
3-(1-benzylpiperidin-2-yl)propane-1-thiol
CID 71650266
3-[(2R)-1-benzylpiperidin-2-yl]propane-1-thiol
CID 97169944
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
(1-benzylpiperidin-2-yl)methylhydrazine
CID 53402111
1-benzyl-2-(furan-2-ylmethyl)pyrrolidine
CID 44596412
(2R)-1-benzyl-2-(3-bromopropyl)piperidine
CID 97161904
2-(1-benzylpiperidin-2-yl)ethanethioamide
CID 18940971
3-(1-benzylazepan-2-yl)propan-1-amine
CID 83488248
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine?
The IUPAC name of 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine (CID 174556889) is 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine.
What is the SMILES notation for 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine?
The canonical SMILES for 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine is C1=C(CC2CCCCN2Cc2ccccc2)OOC1.
What is the InChIKey of 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine?
The InChIKey is KJHWMNMZSISTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-6-14(7-3-1)13-17-10-5-4-8-15(17)12-16-9-11-18-19-16/h1-3,6-7,9,15H,4-5,8,10-13H2.
What are the key properties of 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine?
1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine has a molecular weight of 259.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3H-dioxol-5-ylmethyl)piperidine is sourced from PubChem (CID 174556889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).