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

C15H22BrN3O — CID 171300030

IUPAC6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@H](c1c(Br)ccc(N)c1O)N1CCNCC1
InChIInChI=1S/C15H22BrN3O/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/t13-/m1/s1
InChIKeyPNOVRCCYFRBRQU-CYBMUJFWSA-N
MW340.27 g/mol
LogP2.65
Rot. Bonds5

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

6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol (PubChem CID 171300030) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol.

Molecular Properties

Compound Name6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
PubChem CID171300030
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@H](c1c(Br)ccc(N)c1O)N1CCNCC1
InChIInChI=1S/C15H22BrN3O/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/t13-/m1/s1
InChIKeyPNOVRCCYFRBRQU-CYBMUJFWSA-N
XLogP2.65
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.65
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-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297552
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
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
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
CID 171298926
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
1-[(1S)-1-(4-bromophenyl)pent-4-enyl]piperazine
CID 171273720

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The IUPAC name of 6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol (CID 171300030) is 6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol.
What is the SMILES notation for 6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The canonical SMILES for 6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol is C=CCC[C@H](c1c(Br)ccc(N)c1O)N1CCNCC1.
What is the InChIKey of 6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The InChIKey is PNOVRCCYFRBRQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22BrN3O/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/t13-/m1/s1.
What are the key properties of 6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol has a molecular weight of 340.27 g/mol, XLogP of 2.65, 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-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol is sourced from PubChem (CID 171300030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).