1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine

C13H18BrNO2 — CID 126495619

IUPAC1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine
SMILESCOc1cc(OCCCN2CCC2)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-16-13-10-11(4-5-12(13)14)17-9-3-8-15-6-2-7-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyRODNBWOHZPUDSE-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.93
Rot. Bonds6

About 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine

1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine (PubChem CID 126495619) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine.

Molecular Properties

Compound Name1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine
PubChem CID126495619
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine
SMILESCOc1cc(OCCCN2CCC2)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-16-13-10-11(4-5-12(13)14)17-9-3-8-15-6-2-7-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyRODNBWOHZPUDSE-UHFFFAOYSA-N
XLogP2.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.93
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-bromo-4-butoxy-2-methoxybenzene
CID 90315981
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
CID 171115484
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
[4-propoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanol
CID 61494348
(1R)-1-[4-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanol
CID 82000959
2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide
CID 67163008
2-methyl-5-(3-pyrrolidin-1-ylpropoxy)pyridine
CID 129451930

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine?
The IUPAC name of 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine (CID 126495619) is 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine.
What is the SMILES notation for 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine?
The canonical SMILES for 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine is COc1cc(OCCCN2CCC2)ccc1Br.
What is the InChIKey of 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine?
The InChIKey is RODNBWOHZPUDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-16-13-10-11(4-5-12(13)14)17-9-3-8-15-6-2-7-15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine?
1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine has a molecular weight of 300.20 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine is sourced from PubChem (CID 126495619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).