4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine

C14H18BrNO2 — CID 117497282

IUPAC4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine
SMILESCc1c(Br)cc2c(c1CC1CCNCC1)OCO2
InChIInChI=1S/C14H18BrNO2/c1-9-11(6-10-2-4-16-5-3-10)14-13(7-12(9)15)17-8-18-14/h7,10,16H,2-6,8H2,1H3
InChIKeyRXBCKMFUUSDYNZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.03
Rot. Bonds2

About 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine

4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine (PubChem CID 117497282) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine
PubChem CID117497282
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine
SMILESCc1c(Br)cc2c(c1CC1CCNCC1)OCO2
InChIInChI=1S/C14H18BrNO2/c1-9-11(6-10-2-4-16-5-3-10)14-13(7-12(9)15)17-8-18-14/h7,10,16H,2-6,8H2,1H3
InChIKeyRXBCKMFUUSDYNZ-UHFFFAOYSA-N
XLogP3.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-chloro-4-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117423270
4-bromo-6-fluoro-3-methyl-2-(piperidin-4-ylmethyl)phenol
CID 117486676
3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 84815880
4-[(6-methoxy-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117376581
4-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117408323
4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117387532
4-bromo-3-methyl-2-(piperidin-4-ylmethyl)phenol
CID 84812931
4-fluoro-6-(piperidin-4-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385671
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)piperidine
CID 117423049
4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine
CID 117489284
3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117497278
4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117387252

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine?
The IUPAC name of 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine (CID 117497282) is 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine.
What is the SMILES notation for 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine?
The canonical SMILES for 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine is Cc1c(Br)cc2c(c1CC1CCNCC1)OCO2.
What is the InChIKey of 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine?
The InChIKey is RXBCKMFUUSDYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-11(6-10-2-4-16-5-3-10)14-13(7-12(9)15)17-8-18-14/h7,10,16H,2-6,8H2,1H3.
What are the key properties of 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine?
4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine has a molecular weight of 312.21 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine is sourced from PubChem (CID 117497282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).