1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine

C16H23BrN2O — CID 171277514

IUPAC1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1cc(OC)ccc1Br)N1CCNCC1
InChIInChI=1S/C16H23BrN2O/c1-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20-2)6-7-15(14)17/h3,6-7,12,16,18H,1,4-5,8-11H2,2H3/t16-/m0/s1
InChIKeyUKBLIWALPJGHBI-INIZCTEOSA-N
MW339.28 g/mol
LogP3.37
Rot. Bonds6

About 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine

1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine (PubChem CID 171277514) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
PubChem CID171277514
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1cc(OC)ccc1Br)N1CCNCC1
InChIInChI=1S/C16H23BrN2O/c1-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20-2)6-7-15(14)17/h3,6-7,12,16,18H,1,4-5,8-11H2,2H3/t16-/m0/s1
InChIKeyUKBLIWALPJGHBI-INIZCTEOSA-N
XLogP3.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171275916
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301231
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169936
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310148
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183036
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171278983
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
1-[(1S)-1-(4-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine
CID 171281332
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200
3-methoxy-4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171274519

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine (CID 171277514) is 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine is C=CCC[C@@H](c1cc(OC)ccc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine?
The InChIKey is UKBLIWALPJGHBI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20-2)6-7-15(14)17/h3,6-7,12,16,18H,1,4-5,8-11H2,2H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine?
1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine has a molecular weight of 339.28 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine is sourced from PubChem (CID 171277514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).