3-bromo-1-[(2-bromophenyl)methyl]piperidine

C12H15Br2N — CID 80679518

IUPAC3-bromo-1-[(2-bromophenyl)methyl]piperidine
SMILESBrc1ccccc1CN1CCCC(Br)C1
InChIInChI=1S/C12H15Br2N/c13-11-5-3-7-15(9-11)8-10-4-1-2-6-12(10)14/h1-2,4,6,11H,3,5,7-9H2
InChIKeyJWYJTUCFJSRMEZ-UHFFFAOYSA-N
MW333.07 g/mol
LogP3.81
Rot. Bonds2

About 3-bromo-1-[(2-bromophenyl)methyl]piperidine

3-bromo-1-[(2-bromophenyl)methyl]piperidine (PubChem CID 80679518) has the molecular formula C12H15Br2N and a molecular weight of 333.07 g/mol. Its IUPAC name is 3-bromo-1-[(2-bromophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-bromo-1-[(2-bromophenyl)methyl]piperidine
PubChem CID80679518
Molecular FormulaC12H15Br2N
Molecular Weight333.07 g/mol
Exact Mass330.96
IUPAC Name3-bromo-1-[(2-bromophenyl)methyl]piperidine
SMILESBrc1ccccc1CN1CCCC(Br)C1
InChIInChI=1S/C12H15Br2N/c13-11-5-3-7-15(9-11)8-10-4-1-2-6-12(10)14/h1-2,4,6,11H,3,5,7-9H2
InChIKeyJWYJTUCFJSRMEZ-UHFFFAOYSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.07
LogP ≤ 53.81
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-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
(3S)-1-[(2-bromophenyl)methyl]piperidin-3-amine
CID 24904438
3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine
CID 80679308
[(3S)-1-[(2-bromophenyl)methyl]piperidin-3-yl]methanol
CID 40514210
1-[(2-bromophenyl)methyl]piperidine-3-carbaldehyde
CID 62662381
[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915654
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)piperidine
CID 63388518
2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728391
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
3-bromo-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 80675511
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2-bromophenyl)methyl]piperidine?
The IUPAC name of 3-bromo-1-[(2-bromophenyl)methyl]piperidine (CID 80679518) is 3-bromo-1-[(2-bromophenyl)methyl]piperidine.
What is the SMILES notation for 3-bromo-1-[(2-bromophenyl)methyl]piperidine?
The canonical SMILES for 3-bromo-1-[(2-bromophenyl)methyl]piperidine is Brc1ccccc1CN1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-[(2-bromophenyl)methyl]piperidine?
The InChIKey is JWYJTUCFJSRMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N/c13-11-5-3-7-15(9-11)8-10-4-1-2-6-12(10)14/h1-2,4,6,11H,3,5,7-9H2.
What are the key properties of 3-bromo-1-[(2-bromophenyl)methyl]piperidine?
3-bromo-1-[(2-bromophenyl)methyl]piperidine has a molecular weight of 333.07 g/mol, XLogP of 3.81, 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-bromophenyl)methyl]piperidine is sourced from PubChem (CID 80679518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).