3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine

C14H18BrNO2 — CID 117497145

IUPAC3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine
SMILESCC1(C)Oc2cc(Br)c(C3CCCNC3)cc2O1
InChIInChI=1S/C14H18BrNO2/c1-14(2)17-12-6-10(9-4-3-5-16-8-9)11(15)7-13(12)18-14/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyKLBBIWPPLLXTNX-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.42
Rot. Bonds1

About 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine

3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine (PubChem CID 117497145) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine.

Molecular Properties

Compound Name3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine
PubChem CID117497145
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine
SMILESCC1(C)Oc2cc(Br)c(C3CCCNC3)cc2O1
InChIInChI=1S/C14H18BrNO2/c1-14(2)17-12-6-10(9-4-3-5-16-8-9)11(15)7-13(12)18-14/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyKLBBIWPPLLXTNX-UHFFFAOYSA-N
XLogP3.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)piperidine
CID 117371265
(3R)-3-(2-bromo-5-iodophenyl)piperidine
CID 131218525
3-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117371269
3-(4-bromofuran-3-yl)piperidine
CID 82390956
(3R)-3-(2-bromo-5-fluorophenyl)piperidine
CID 130626655
2-bromo-4-methoxy-6-piperidin-3-ylphenol
CID 117460908
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387263
(3R)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713053
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713052
3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
CID 117377644
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)piperidine
CID 117436349
(3S)-3-(3-bromo-2-methylphenyl)piperidine
CID 130792046

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine?
The IUPAC name of 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine (CID 117497145) is 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine.
What is the SMILES notation for 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine?
The canonical SMILES for 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine is CC1(C)Oc2cc(Br)c(C3CCCNC3)cc2O1.
What is the InChIKey of 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine?
The InChIKey is KLBBIWPPLLXTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2)17-12-6-10(9-4-3-5-16-8-9)11(15)7-13(12)18-14/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine?
3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine has a molecular weight of 312.21 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine is sourced from PubChem (CID 117497145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).