1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde

C15H20BrNO3 — CID 62654922

IUPAC1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde
SMILESCOc1cc(CN2CCCC(C=O)C2)c(OC)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-19-14-7-13(16)15(20-2)6-12(14)9-17-5-3-4-11(8-17)10-18/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyAFYHWICIGUHIOG-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.88
Rot. Bonds5

About 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde

1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde (PubChem CID 62654922) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde
PubChem CID62654922
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde
SMILESCOc1cc(CN2CCCC(C=O)C2)c(OC)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-19-14-7-13(16)15(20-2)6-12(14)9-17-5-3-4-11(8-17)10-18/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyAFYHWICIGUHIOG-UHFFFAOYSA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidin-3-yl]ethanol
CID 62356314
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-2-carbaldehyde
CID 62654782
1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 104794777
1-[(2-bromophenyl)methyl]piperidine-3-carbaldehyde
CID 62662381
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672717
(3R)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 1069661
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
1-[(2-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 62654379
piperidin-1-yl-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone;hydrochloride
CID 163326491
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249976
3-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467283

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde (CID 62654922) is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde is COc1cc(CN2CCCC(C=O)C2)c(OC)cc1Br.
What is the InChIKey of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde?
The InChIKey is AFYHWICIGUHIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-19-14-7-13(16)15(20-2)6-12(14)9-17-5-3-4-11(8-17)10-18/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde?
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde has a molecular weight of 342.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 62654922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).