1-[3-(2-bromophenoxy)propyl]piperidin-4-one

C14H18BrNO2 — CID 39452155

IUPAC1-[3-(2-bromophenoxy)propyl]piperidin-4-one
SMILESO=C1CCN(CCCOc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrNO2/c15-13-4-1-2-5-14(13)18-11-3-8-16-9-6-12(17)7-10-16/h1-2,4-5H,3,6-11H2
InChIKeyRKVJPVWRNDQJNK-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.88
Rot. Bonds5

About 1-[3-(2-bromophenoxy)propyl]piperidin-4-one

1-[3-(2-bromophenoxy)propyl]piperidin-4-one (PubChem CID 39452155) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[3-(2-bromophenoxy)propyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(2-bromophenoxy)propyl]piperidin-4-one
PubChem CID39452155
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[3-(2-bromophenoxy)propyl]piperidin-4-one
SMILESO=C1CCN(CCCOc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrNO2/c15-13-4-1-2-5-14(13)18-11-3-8-16-9-6-12(17)7-10-16/h1-2,4-5H,3,6-11H2
InChIKeyRKVJPVWRNDQJNK-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(2-bromophenoxy)propyl]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[4-(2-bromophenoxy)butyl]piperazine
CID 2944247
1-[4-(2-bromophenoxy)butyl]-4-methylpiperidine
CID 2888107
1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-one
CID 19794408
1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione
CID 94719132
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperidine
CID 31196285
1-(2-naphthalen-1-yloxyethyl)piperidin-4-one
CID 39368285
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine
CID 2298410
1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride
CID 170456446
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine
CID 84597116

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenoxy)propyl]piperidin-4-one?
The IUPAC name of 1-[3-(2-bromophenoxy)propyl]piperidin-4-one (CID 39452155) is 1-[3-(2-bromophenoxy)propyl]piperidin-4-one.
What is the SMILES notation for 1-[3-(2-bromophenoxy)propyl]piperidin-4-one?
The canonical SMILES for 1-[3-(2-bromophenoxy)propyl]piperidin-4-one is O=C1CCN(CCCOc2ccccc2Br)CC1.
What is the InChIKey of 1-[3-(2-bromophenoxy)propyl]piperidin-4-one?
The InChIKey is RKVJPVWRNDQJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-13-4-1-2-5-14(13)18-11-3-8-16-9-6-12(17)7-10-16/h1-2,4-5H,3,6-11H2.
What are the key properties of 1-[3-(2-bromophenoxy)propyl]piperidin-4-one?
1-[3-(2-bromophenoxy)propyl]piperidin-4-one has a molecular weight of 312.21 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromophenoxy)propyl]piperidin-4-one is sourced from PubChem (CID 39452155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).