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

C13H17Br2N — CID 80679308

IUPAC3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine
SMILESBrCC1CCCN(Cc2ccccc2Br)C1
InChIInChI=1S/C13H17Br2N/c14-8-11-4-3-7-16(9-11)10-12-5-1-2-6-13(12)15/h1-2,5-6,11H,3-4,7-10H2
InChIKeyLXEMGJWQBZAFBE-UHFFFAOYSA-N
MW347.09 g/mol
LogP4.06
Rot. Bonds3

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

3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine (PubChem CID 80679308) has the molecular formula C13H17Br2N and a molecular weight of 347.09 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine
PubChem CID80679308
Molecular FormulaC13H17Br2N
Molecular Weight347.09 g/mol
Exact Mass344.97
IUPAC Name3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine
SMILESBrCC1CCCN(Cc2ccccc2Br)C1
InChIInChI=1S/C13H17Br2N/c14-8-11-4-3-7-16(9-11)10-12-5-1-2-6-13(12)15/h1-2,5-6,11H,3-4,7-10H2
InChIKeyLXEMGJWQBZAFBE-UHFFFAOYSA-N
XLogP4.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.09
LogP ≤ 54.06
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

[(3S)-1-[(2-bromophenyl)methyl]piperidin-3-yl]methanol
CID 40514210
[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915654
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)piperidine
CID 63388518
(3S)-1-[(2-bromophenyl)methyl]piperidin-3-amine
CID 24904438
2-[1-[(2-bromophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728391
3-bromo-1-[(2-bromophenyl)methyl]piperidine
CID 80679518
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
1-[(2-bromophenyl)methyl]piperidine-3-carbaldehyde
CID 62662381
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine (CID 80679308) is 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine is BrCC1CCCN(Cc2ccccc2Br)C1.
What is the InChIKey of 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine?
The InChIKey is LXEMGJWQBZAFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N/c14-8-11-4-3-7-16(9-11)10-12-5-1-2-6-13(12)15/h1-2,5-6,11H,3-4,7-10H2.
What are the key properties of 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine?
3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine has a molecular weight of 347.09 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine is sourced from PubChem (CID 80679308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).