4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one

C14H18BrNO2 — CID 112760327

IUPAC4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCOc1cccc(Br)c1)N1CCCC1
InChIInChI=1S/C14H18BrNO2/c15-12-5-3-6-13(11-12)18-10-4-7-14(17)16-8-1-2-9-16/h3,5-6,11H,1-2,4,7-10H2
InChIKeyRUCQPWFDLPBKLR-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.23
Rot. Bonds5

About 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one

4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 112760327) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
PubChem CID112760327
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCOc1cccc(Br)c1)N1CCCC1
InChIInChI=1S/C14H18BrNO2/c15-12-5-3-6-13(11-12)18-10-4-7-14(17)16-8-1-2-9-16/h3,5-6,11H,1-2,4,7-10H2
InChIKeyRUCQPWFDLPBKLR-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 60697432
2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014552
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 55683830

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one (CID 112760327) is 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one is O=C(CCCOc1cccc(Br)c1)N1CCCC1.
What is the InChIKey of 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is RUCQPWFDLPBKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-12-5-3-6-13(11-12)18-10-4-7-14(17)16-8-1-2-9-16/h3,5-6,11H,1-2,4,7-10H2.
What are the key properties of 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one?
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 312.21 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 112760327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).