1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine

C16H21BrN2O — CID 84597116

IUPAC1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine
SMILESC#CCCN1CCN(CCOc2ccccc2Br)CC1
InChIInChI=1S/C16H21BrN2O/c1-2-3-8-18-9-11-19(12-10-18)13-14-20-16-7-5-4-6-15(16)17/h1,4-7H,3,8-14H2
InChIKeyGZVYQHUZHMXWRY-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.47
Rot. Bonds6

About 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine

1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine (PubChem CID 84597116) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine
PubChem CID84597116
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine
SMILESC#CCCN1CCN(CCOc2ccccc2Br)CC1
InChIInChI=1S/C16H21BrN2O/c1-2-3-8-18-9-11-19(12-10-18)13-14-20-16-7-5-4-6-15(16)17/h1,4-7H,3,8-14H2
InChIKeyGZVYQHUZHMXWRY-UHFFFAOYSA-N
XLogP2.47
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperidine
CID 31196285
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine
CID 2298410
1-[3-(2-bromophenoxy)propyl]piperidin-4-one
CID 39452155
1-[4-(2-bromophenoxy)butyl]piperazine
CID 2944247
1-[4-(2-bromophenoxy)butyl]-4-methylpiperidine
CID 2888107
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
(2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole
CID 91216513
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
(1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol
CID 97160833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine?
The IUPAC name of 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine (CID 84597116) is 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine.
What is the SMILES notation for 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine?
The canonical SMILES for 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine is C#CCCN1CCN(CCOc2ccccc2Br)CC1.
What is the InChIKey of 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine?
The InChIKey is GZVYQHUZHMXWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-2-3-8-18-9-11-19(12-10-18)13-14-20-16-7-5-4-6-15(16)17/h1,4-7H,3,8-14H2.
What are the key properties of 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine?
1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine has a molecular weight of 337.26 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)ethyl]-4-but-3-ynylpiperazine is sourced from PubChem (CID 84597116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).