4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C17H27BrCl2N2O — CID 171301191

IUPAC4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@H](c1c(O)cc(C)c(Br)c1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25BrN2O.2ClH/c1-4-5-6-14(20-9-7-19-8-10-20)16-13(3)17(18)12(2)11-15(16)21;;/h4,11,14,19,21H,1,5-10H2,2-3H3;2*1H/t14-;;/m1../s1
InChIKeyGORCHFUXYQSNSM-FMOMHUKBSA-N
MW426.23 g/mol
LogP4.53
Rot. Bonds5

About 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171301191) has the molecular formula C17H27BrCl2N2O and a molecular weight of 426.23 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171301191
Molecular FormulaC17H27BrCl2N2O
Molecular Weight426.23 g/mol
Exact Mass424.07
IUPAC Name4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@H](c1c(O)cc(C)c(Br)c1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H25BrN2O.2ClH/c1-4-5-6-14(20-9-7-19-8-10-20)16-13(3)17(18)12(2)11-15(16)21;;/h4,11,14,19,21H,1,5-10H2,2-3H3;2*1H/t14-;;/m1../s1
InChIKeyGORCHFUXYQSNSM-FMOMHUKBSA-N
XLogP4.53
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
1-[(1R)-1-(2,4,6-trimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290601
4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300750
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171278932
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301231
1-[(1R)-1-(2,4-dimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171294885
4-chloro-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171295975
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
CID 171288951
3,5-dimethoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171291518

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171301191) is 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@H](c1c(O)cc(C)c(Br)c1C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is GORCHFUXYQSNSM-FMOMHUKBSA-N. The full InChI is InChI=1S/C17H25BrN2O.2ClH/c1-4-5-6-14(20-9-7-19-8-10-20)16-13(3)17(18)12(2)11-15(16)21;;/h4,11,14,19,21H,1,5-10H2,2-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 426.23 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171301191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).