1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine

C18H24BrNOS — CID 19431737

IUPAC1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine
SMILESBrc1csc2cccc(OCCCCCCN3CCCC3)c12
InChIInChI=1S/C18H24BrNOS/c19-15-14-22-17-9-7-8-16(18(15)17)21-13-6-2-1-3-10-20-11-4-5-12-20/h7-9,14H,1-6,10-13H2
InChIKeyOWDAIJOHVVAWHT-UHFFFAOYSA-N
MW382.37 g/mol
LogP5.70
Rot. Bonds8

About 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine

1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine (PubChem CID 19431737) has the molecular formula C18H24BrNOS and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine.

Molecular Properties

Compound Name1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine
PubChem CID19431737
Molecular FormulaC18H24BrNOS
Molecular Weight382.37 g/mol
Exact Mass381.08
IUPAC Name1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine
SMILESBrc1csc2cccc(OCCCCCCN3CCCC3)c12
InChIInChI=1S/C18H24BrNOS/c19-15-14-22-17-9-7-8-16(18(15)17)21-13-6-2-1-3-10-20-11-4-5-12-20/h7-9,14H,1-6,10-13H2
InChIKeyOWDAIJOHVVAWHT-UHFFFAOYSA-N
XLogP5.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]piperidine
CID 19431716
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
methane;1-(5-naphthalen-1-yloxypentyl)pyrrolidine
CID 160697643
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
1-[4-(2-bromophenoxy)butyl]piperazine
CID 2944247
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperidine
CID 31196285
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine
CID 175835761

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine?
The IUPAC name of 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine (CID 19431737) is 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine.
What is the SMILES notation for 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine?
The canonical SMILES for 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine is Brc1csc2cccc(OCCCCCCN3CCCC3)c12.
What is the InChIKey of 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine?
The InChIKey is OWDAIJOHVVAWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNOS/c19-15-14-22-17-9-7-8-16(18(15)17)21-13-6-2-1-3-10-20-11-4-5-12-20/h7-9,14H,1-6,10-13H2.
What are the key properties of 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine?
1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine has a molecular weight of 382.37 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine is sourced from PubChem (CID 19431737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).