6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C15H24BrCl2N3O — CID 171297552

IUPAC6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1c(Br)ccc(N)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrN3O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)14-11(16)5-6-12(17)15(14)20;;/h2,5-6,13,18,20H,1,3-4,7-10,17H2;2*1H/t13-;;/m0../s1
InChIKeyKFRGRSDLFUYBAK-GXKRWWSZSA-N
MW413.19 g/mol
LogP3.49
Rot. Bonds5

About 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171297552) has the molecular formula C15H24BrCl2N3O and a molecular weight of 413.19 g/mol. Its IUPAC name is 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171297552
Molecular FormulaC15H24BrCl2N3O
Molecular Weight413.19 g/mol
Exact Mass411.05
IUPAC Name6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1c(Br)ccc(N)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrN3O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)14-11(16)5-6-12(17)15(14)20;;/h2,5-6,13,18,20H,1,3-4,7-10,17H2;2*1H/t13-;;/m0../s1
InChIKeyKFRGRSDLFUYBAK-GXKRWWSZSA-N
XLogP3.49
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300030
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301231
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298512
2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298391
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298112

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171297552) is 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@@H](c1c(Br)ccc(N)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is KFRGRSDLFUYBAK-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H22BrN3O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)14-11(16)5-6-12(17)15(14)20;;/h2,5-6,13,18,20H,1,3-4,7-10,17H2;2*1H/t13-;;/m0../s1.
What are the key properties of 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 413.19 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171297552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).