4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine

C14H16ClNO — CID 170468513

IUPAC4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine
SMILESClCCC#Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C14H16ClNO/c15-7-2-1-4-13-5-3-6-14(12-13)16-8-10-17-11-9-16/h3,5-6,12H,2,7-11H2
InChIKeyAQLUELAZVPSZIA-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.50
Rot. Bonds2

About 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine

4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine (PubChem CID 170468513) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine
PubChem CID170468513
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine
SMILESClCCC#Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C14H16ClNO/c15-7-2-1-4-13-5-3-6-14(12-13)16-8-10-17-11-9-16/h3,5-6,12H,2,7-11H2
InChIKeyAQLUELAZVPSZIA-UHFFFAOYSA-N
XLogP2.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine?
The IUPAC name of 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine (CID 170468513) is 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine.
What is the SMILES notation for 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine?
The canonical SMILES for 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine is ClCCC#Cc1cccc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine?
The InChIKey is AQLUELAZVPSZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-7-2-1-4-13-5-3-6-14(12-13)16-8-10-17-11-9-16/h3,5-6,12H,2,7-11H2.
What are the key properties of 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine?
4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine has a molecular weight of 249.74 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine is sourced from PubChem (CID 170468513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).