3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine

C14H20BrNO — CID 80679418

IUPAC3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
SMILESCOc1cccc(CN2CCCC(CBr)C2)c1
InChIInChI=1S/C14H20BrNO/c1-17-14-6-2-4-12(8-14)10-16-7-3-5-13(9-15)11-16/h2,4,6,8,13H,3,5,7,9-11H2,1H3
InChIKeyZGRHWGMCCQIGIH-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.30
Rot. Bonds4

About 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine

3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine (PubChem CID 80679418) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
PubChem CID80679418
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
SMILESCOc1cccc(CN2CCCC(CBr)C2)c1
InChIInChI=1S/C14H20BrNO/c1-17-14-6-2-4-12(8-14)10-16-7-3-5-13(9-15)11-16/h2,4,6,8,13H,3,5,7,9-11H2,1H3
InChIKeyZGRHWGMCCQIGIH-UHFFFAOYSA-N
XLogP3.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.30
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

3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 114800301
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
1-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-N-methylethanamine
CID 63852701
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
(3R)-1-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylpiperidine
CID 145119200
ethyl 2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980965

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine (CID 80679418) is 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine is COc1cccc(CN2CCCC(CBr)C2)c1.
What is the InChIKey of 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine?
The InChIKey is ZGRHWGMCCQIGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-17-14-6-2-4-12(8-14)10-16-7-3-5-13(9-15)11-16/h2,4,6,8,13H,3,5,7,9-11H2,1H3.
What are the key properties of 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine?
3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine has a molecular weight of 298.22 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 80679418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).