4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine

C14H20BrN — CID 80679343

IUPAC4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine
SMILESCc1cc(C)cc(CN2CCC(Br)CC2)c1
InChIInChI=1S/C14H20BrN/c1-11-7-12(2)9-13(8-11)10-16-5-3-14(15)4-6-16/h7-9,14H,3-6,10H2,1-2H3
InChIKeySTULPDQMHPQVTP-UHFFFAOYSA-N
MW282.23 g/mol
LogP3.66
Rot. Bonds2

About 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine

4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine (PubChem CID 80679343) has the molecular formula C14H20BrN and a molecular weight of 282.23 g/mol. Its IUPAC name is 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine
PubChem CID80679343
Molecular FormulaC14H20BrN
Molecular Weight282.23 g/mol
Exact Mass281.08
IUPAC Name4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine
SMILESCc1cc(C)cc(CN2CCC(Br)CC2)c1
InChIInChI=1S/C14H20BrN/c1-11-7-12(2)9-13(8-11)10-16-5-3-14(15)4-6-16/h7-9,14H,3-6,10H2,1-2H3
InChIKeySTULPDQMHPQVTP-UHFFFAOYSA-N
XLogP3.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 53.66
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

1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828
1-[(3,5-dimethylphenyl)methyl]-3-methylpyrrolidine
CID 86880416
4-bromo-1-[(4-ethylphenyl)methyl]piperidine
CID 80679591
3-(chloromethyl)-1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 63388705
4-bromo-1-[(4-chlorophenyl)methyl]piperidine
CID 80679127
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate
CID 177337329
4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 80680049
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
1-[(3,5-dimethylphenyl)methyl]azetidin-3-amine
CID 63760734
1-[(3,5-dimethylphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910098

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine?
The IUPAC name of 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine (CID 80679343) is 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine.
What is the SMILES notation for 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine?
The canonical SMILES for 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine is Cc1cc(C)cc(CN2CCC(Br)CC2)c1.
What is the InChIKey of 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine?
The InChIKey is STULPDQMHPQVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-11-7-12(2)9-13(8-11)10-16-5-3-14(15)4-6-16/h7-9,14H,3-6,10H2,1-2H3.
What are the key properties of 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine?
4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine has a molecular weight of 282.23 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine is sourced from PubChem (CID 80679343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).