3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine

C13H16BrCl2N — CID 102960502

IUPAC3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2c(Cl)cccc2Cl)CC1Br
InChIInChI=1S/C13H16BrCl2N/c1-9-5-6-17(8-11(9)14)7-10-12(15)3-2-4-13(10)16/h2-4,9,11H,5-8H2,1H3
InChIKeyJPTPOFUTKCGTSF-UHFFFAOYSA-N
MW337.09 g/mol
LogP4.60
Rot. Bonds2

About 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine

3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine (PubChem CID 102960502) has the molecular formula C13H16BrCl2N and a molecular weight of 337.09 g/mol. Its IUPAC name is 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine
PubChem CID102960502
Molecular FormulaC13H16BrCl2N
Molecular Weight337.09 g/mol
Exact Mass334.98
IUPAC Name3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2c(Cl)cccc2Cl)CC1Br
InChIInChI=1S/C13H16BrCl2N/c1-9-5-6-17(8-11(9)14)7-10-12(15)3-2-4-13(10)16/h2-4,9,11H,5-8H2,1H3
InChIKeyJPTPOFUTKCGTSF-UHFFFAOYSA-N
XLogP4.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol
CID 113346151
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057
[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62069136
[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371901
3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine
CID 102960545
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpiperidin-3-amine
CID 104816746
2-[(3-bromo-4-methylpiperidin-1-yl)methyl]pyridine
CID 102960286
2-(bromomethyl)-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrrolidine
CID 102785459
3-chloro-1-[(2,6-dimethylphenyl)methyl]-4-methylpiperidine
CID 102959994
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
1-[(2,3-dichlorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79879944
[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanamine
CID 86313839

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine?
The IUPAC name of 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine (CID 102960502) is 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine.
What is the SMILES notation for 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine?
The canonical SMILES for 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine is CC1CCN(Cc2c(Cl)cccc2Cl)CC1Br.
What is the InChIKey of 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine?
The InChIKey is JPTPOFUTKCGTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2N/c1-9-5-6-17(8-11(9)14)7-10-12(15)3-2-4-13(10)16/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine?
3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine has a molecular weight of 337.09 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine is sourced from PubChem (CID 102960502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).