3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine

C15H22BrN — CID 80680558

IUPAC3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine
SMILESCc1cc(C)c(CN2CCCC(Br)C2)c(C)c1
InChIInChI=1S/C15H22BrN/c1-11-7-12(2)15(13(3)8-11)10-17-6-4-5-14(16)9-17/h7-8,14H,4-6,9-10H2,1-3H3
InChIKeyUCCRVTPCIYXXCJ-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.97
Rot. Bonds2

About 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine

3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine (PubChem CID 80680558) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine
PubChem CID80680558
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine
SMILESCc1cc(C)c(CN2CCCC(Br)C2)c(C)c1
InChIInChI=1S/C15H22BrN/c1-11-7-12(2)15(13(3)8-11)10-17-6-4-5-14(16)9-17/h7-8,14H,4-6,9-10H2,1-3H3
InChIKeyUCCRVTPCIYXXCJ-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine?
The IUPAC name of 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine (CID 80680558) is 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine.
What is the SMILES notation for 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine?
The canonical SMILES for 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine is Cc1cc(C)c(CN2CCCC(Br)C2)c(C)c1.
What is the InChIKey of 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine?
The InChIKey is UCCRVTPCIYXXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-11-7-12(2)15(13(3)8-11)10-17-6-4-5-14(16)9-17/h7-8,14H,4-6,9-10H2,1-3H3.
What are the key properties of 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine?
3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine has a molecular weight of 296.25 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine is sourced from PubChem (CID 80680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).