3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine

C14H20BrNO2 — CID 117499754

IUPAC3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine
SMILESCOc1ccc(OC)c(CC2CCCNC2)c1Br
InChIInChI=1S/C14H20BrNO2/c1-17-12-5-6-13(18-2)14(15)11(12)8-10-4-3-7-16-9-10/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyZGTCQQOPNGOOND-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.01
Rot. Bonds4

About 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine

3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine (PubChem CID 117499754) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine
PubChem CID117499754
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine
SMILESCOc1ccc(OC)c(CC2CCCNC2)c1Br
InChIInChI=1S/C14H20BrNO2/c1-17-12-5-6-13(18-2)14(15)11(12)8-10-4-3-7-16-9-10/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyZGTCQQOPNGOOND-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethyl-3,6-dimethoxyphenyl)methyl]piperidine
CID 117413501
3-[(2-bromo-6-methoxyphenyl)methyl]piperidine
CID 84812911
3-[(2-chloro-3,6-dimethoxyphenyl)methyl]piperidine
CID 117427851
2-fluoro-4-methoxy-3-(piperidin-3-ylmethyl)phenol
CID 84799633
3-[(6-fluoro-2,3-dimethoxyphenyl)methyl]piperidine
CID 117386358
3-[(2-fluoro-3,6-dimethoxyphenyl)methyl]pyrrolidine
CID 84799616
3-[[2,4-dimethoxy-3-(methoxymethyl)phenyl]methyl]piperidine
CID 117448288
3-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]piperidine
CID 84810049
3-[(3,4-dimethoxyphenyl)methyl]piperidine;hydrochloride
CID 17039525
3-[(2-methoxyphenyl)methyl]piperidine
CID 5005916
3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812866
3-[(2-chloro-3,4,6-trimethoxyphenyl)methyl]piperidine
CID 117482743

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine?
The IUPAC name of 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine (CID 117499754) is 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine.
What is the SMILES notation for 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine?
The canonical SMILES for 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine is COc1ccc(OC)c(CC2CCCNC2)c1Br.
What is the InChIKey of 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine?
The InChIKey is ZGTCQQOPNGOOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-17-12-5-6-13(18-2)14(15)11(12)8-10-4-3-7-16-9-10/h5-6,10,16H,3-4,7-9H2,1-2H3.
What are the key properties of 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine?
3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine has a molecular weight of 314.22 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3,6-dimethoxyphenyl)methyl]piperidine is sourced from PubChem (CID 117499754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).