3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine

C15H22BrNO2 — CID 80680131

IUPAC3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
SMILESCOc1ccc(CN2CCCC(CBr)C2)cc1OC
InChIInChI=1S/C15H22BrNO2/c1-18-14-6-5-12(8-15(14)19-2)10-17-7-3-4-13(9-16)11-17/h5-6,8,13H,3-4,7,9-11H2,1-2H3
InChIKeyLYUJXDXWJUULRW-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.31
Rot. Bonds5

About 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine

3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine (PubChem CID 80680131) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
PubChem CID80680131
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
SMILESCOc1ccc(CN2CCCC(CBr)C2)cc1OC
InChIInChI=1S/C15H22BrNO2/c1-18-14-6-5-12(8-15(14)19-2)10-17-7-3-4-13(9-16)11-17/h5-6,8,13H,3-4,7,9-11H2,1-2H3
InChIKeyLYUJXDXWJUULRW-UHFFFAOYSA-N
XLogP3.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 80679418
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
2-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728608
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
2-[1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728671
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine (CID 80680131) is 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine is COc1ccc(CN2CCCC(CBr)C2)cc1OC.
What is the InChIKey of 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine?
The InChIKey is LYUJXDXWJUULRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-18-14-6-5-12(8-15(14)19-2)10-17-7-3-4-13(9-16)11-17/h5-6,8,13H,3-4,7,9-11H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine?
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine has a molecular weight of 328.25 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine is sourced from PubChem (CID 80680131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).