4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine

C16H18BrNO — CID 176829560

IUPAC4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine
SMILESBrc1ccc(C#CC2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C16H18BrNO/c17-15-5-3-13(4-6-15)1-2-14-7-9-18(10-8-14)16-11-19-12-16/h3-6,14,16H,7-12H2
InChIKeyPXMPGWOTZSXCSY-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.91
Rot. Bonds1

About 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine

4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine (PubChem CID 176829560) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine
PubChem CID176829560
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine
SMILESBrc1ccc(C#CC2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C16H18BrNO/c17-15-5-3-13(4-6-15)1-2-14-7-9-18(10-8-14)16-11-19-12-16/h3-6,14,16H,7-12H2
InChIKeyPXMPGWOTZSXCSY-UHFFFAOYSA-N
XLogP2.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.91
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

4-(4-Bromophenethyl)morpholine
CID 12177801
4-[3-(3-Bromophenyl)propyl]morpholine
CID 46739426
4-[(5E)-5-[(4-bromophenyl)methylidene]-2-(cyclopenten-1-yl)cyclopenten-1-yl]morpholine
CID 5787351
4-[1-(4-Bromophenyl)-3-phenylprop-2-ynyl]morpholine
CID 12101507
4-[3-(4-Bromophenyl)propyl]morpholine
CID 22179832
4-[5-[(4-Bromophenyl)methylidene]-2-(cyclopenten-1-yl)cyclopenten-1-yl]morpholine
CID 3302078
4-(3-(4-Bromophenyl)-1-phenylprop-2-ynyl)morpholine
CID 129868793
4-[3-(4-Bromophenyl)prop-2-yn-1-yl]-4-(3-phenylprop-2-en-1-yl)morpholinium bromide
CID 138373989
Allyl-[3-(4-bromophenyl)prop-2-ynyl]morpholinium bromide
CID 139210706
4-[3-(4-Bromo-2-fluorophenyl)propyl]morpholine
CID 170869230
4-[3-(4-Bromo-3-fluorophenyl)propyl]morpholine
CID 170869529
4-[3-(4-Bromo-2,3-difluorophenyl)propyl]morpholine
CID 170870098

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine?
The IUPAC name of 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine (CID 176829560) is 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine?
The canonical SMILES for 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine is Brc1ccc(C#CC2CCN(C3COC3)CC2)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine?
The InChIKey is PXMPGWOTZSXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c17-15-5-3-13(4-6-15)1-2-14-7-9-18(10-8-14)16-11-19-12-16/h3-6,14,16H,7-12H2.
What are the key properties of 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine?
4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine has a molecular weight of 320.23 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 176829560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).