4-(4-bromobut-3-ynyl)morpholine

C8H12BrNO — CID 135085883

IUPAC4-(4-bromobut-3-ynyl)morpholine
SMILESBrC#CCCN1CCOCC1
InChIInChI=1S/C8H12BrNO/c9-3-1-2-4-10-5-7-11-8-6-10/h2,4-8H2
InChIKeyJKECIVURSZHFPP-UHFFFAOYSA-N
MW218.09 g/mol
LogP1.06
Rot. Bonds2

About 4-(4-bromobut-3-ynyl)morpholine

4-(4-bromobut-3-ynyl)morpholine (PubChem CID 135085883) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 4-(4-bromobut-3-ynyl)morpholine.

Molecular Properties

Compound Name4-(4-bromobut-3-ynyl)morpholine
PubChem CID135085883
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name4-(4-bromobut-3-ynyl)morpholine
SMILESBrC#CCCN1CCOCC1
InChIInChI=1S/C8H12BrNO/c9-3-1-2-4-10-5-7-11-8-6-10/h2,4-8H2
InChIKeyJKECIVURSZHFPP-UHFFFAOYSA-N
XLogP1.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-(3-bromopropyl)morpholine
CID 13034048
4-(2-bromoethyl)morpholine;hydron;chloride
CID 137370689
4-[2-(4-methylpiperazin-1-yl)ethyl]morpholine
CID 20719664
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CID 15145347
4-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]morpholine
CID 139839803
4-(2-chloroethyl)morpholine;1-(2-chloroethyl)piperidine
CID 174525711
4-propylmorpholine;hydrobromide
CID 70540609
ethane;4-propylmorpholine
CID 143004992
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CID 71337150

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-3-ynyl)morpholine?
The IUPAC name of 4-(4-bromobut-3-ynyl)morpholine (CID 135085883) is 4-(4-bromobut-3-ynyl)morpholine.
What is the SMILES notation for 4-(4-bromobut-3-ynyl)morpholine?
The canonical SMILES for 4-(4-bromobut-3-ynyl)morpholine is BrC#CCCN1CCOCC1.
What is the InChIKey of 4-(4-bromobut-3-ynyl)morpholine?
The InChIKey is JKECIVURSZHFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO/c9-3-1-2-4-10-5-7-11-8-6-10/h2,4-8H2.
What are the key properties of 4-(4-bromobut-3-ynyl)morpholine?
4-(4-bromobut-3-ynyl)morpholine has a molecular weight of 218.09 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-3-ynyl)morpholine is sourced from PubChem (CID 135085883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).