4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine

C13H16ClNO2 — CID 117387532

IUPAC4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine
SMILESClc1cc(CC2CCNCC2)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO2/c14-11-6-10(5-9-1-3-15-4-2-9)13-12(7-11)16-8-17-13/h6-7,9,15H,1-5,8H2
InChIKeyNLMSSOGJXRGBBG-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.61
Rot. Bonds2

About 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine

4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine (PubChem CID 117387532) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine
PubChem CID117387532
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine
SMILESClc1cc(CC2CCNCC2)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO2/c14-11-6-10(5-9-1-3-15-4-2-9)13-12(7-11)16-8-17-13/h6-7,9,15H,1-5,8H2
InChIKeyNLMSSOGJXRGBBG-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-methoxy-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117376581
4-[(6-chloro-4-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117423270
4-fluoro-6-(piperidin-4-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385671
4-[(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117460260
4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117497282
4-[(5-chloro-2-methylphenyl)methyl]piperidine
CID 84688935
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
4-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117408323
2-tert-butyl-4-chloro-6-(piperidin-4-ylmethyl)phenol
CID 117452826
4-[(5-chloro-3-methoxy-2-methylphenyl)methyl]piperidine
CID 117387723
6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117476490
4-[(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117476646

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine?
The IUPAC name of 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine (CID 117387532) is 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine.
What is the SMILES notation for 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine?
The canonical SMILES for 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine is Clc1cc(CC2CCNCC2)c2c(c1)OCO2.
What is the InChIKey of 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine?
The InChIKey is NLMSSOGJXRGBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-11-6-10(5-9-1-3-15-4-2-9)13-12(7-11)16-8-17-13/h6-7,9,15H,1-5,8H2.
What are the key properties of 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine?
4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine has a molecular weight of 253.73 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine is sourced from PubChem (CID 117387532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).