1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine

C15H20BrNO2 — CID 112799650

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
SMILESCCC1CCCCN1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H20BrNO2/c1-2-12-5-3-4-6-17(12)9-11-7-14-15(8-13(11)16)19-10-18-14/h7-8,12H,2-6,9-10H2,1H3
InChIKeyXJEAOOZPUHNMDM-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.94
Rot. Bonds3

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine (PubChem CID 112799650) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
PubChem CID112799650
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
SMILESCCC1CCCCN1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H20BrNO2/c1-2-12-5-3-4-6-17(12)9-11-7-14-15(8-13(11)16)19-10-18-14/h7-8,12H,2-6,9-10H2,1H3
InChIKeyXJEAOOZPUHNMDM-UHFFFAOYSA-N
XLogP3.94
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-ethylpiperidine
CID 52763520
N-[[3-bromo-4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102769477
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
CID 113441891
(3R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211287
(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792187
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
CID 47006660
1-methyl-4-[2-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl]ethyl]piperazine
CID 56707041
(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine
CID 52771462
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124380
1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
CID 104691389

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine (CID 112799650) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine is CCC1CCCCN1Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine?
The InChIKey is XJEAOOZPUHNMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-2-12-5-3-4-6-17(12)9-11-7-14-15(8-13(11)16)19-10-18-14/h7-8,12H,2-6,9-10H2,1H3.
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine has a molecular weight of 326.23 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine is sourced from PubChem (CID 112799650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).