3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine

C15H22BrNO — CID 80679538

IUPAC3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(CCN2CCCC(CBr)C2)cc1
InChIInChI=1S/C15H22BrNO/c1-18-15-6-4-13(5-7-15)8-10-17-9-2-3-14(11-16)12-17/h4-7,14H,2-3,8-12H2,1H3
InChIKeyJSOSEQDFOHQKTA-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.34
Rot. Bonds5

About 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine

3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine (PubChem CID 80679538) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
PubChem CID80679538
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(CCN2CCCC(CBr)C2)cc1
InChIInChI=1S/C15H22BrNO/c1-18-15-6-4-13(5-7-15)8-10-17-9-2-3-14(11-16)12-17/h4-7,14H,2-3,8-12H2,1H3
InChIKeyJSOSEQDFOHQKTA-UHFFFAOYSA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]acetamide
CID 69347773
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 95345552
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933968
3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine
CID 80691311
3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 65445936
1-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 60978832
N'-hydroxy-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboximidamide
CID 65444861
3-ethyl-1-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
CID 42566930
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 45248888
3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 80679418

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine (CID 80679538) is 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine is COc1ccc(CCN2CCCC(CBr)C2)cc1.
What is the InChIKey of 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The InChIKey is JSOSEQDFOHQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-18-15-6-4-13(5-7-15)8-10-17-9-2-3-14(11-16)12-17/h4-7,14H,2-3,8-12H2,1H3.
What are the key properties of 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine?
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine has a molecular weight of 312.25 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine is sourced from PubChem (CID 80679538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).