2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C16H25BrCl2N2O2 — CID 171301231

IUPAC2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@H](c1cc(OC)cc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-3-4-5-15(19-8-6-18-7-9-19)13-10-12(21-2)11-14(17)16(13)20;;/h3,10-11,15,18,20H,1,4-9H2,2H3;2*1H/t15-;;/m1../s1
InChIKeyRVZGDYFQMZCDJE-QCUBGVIVSA-N
MW428.20 g/mol
LogP3.92
Rot. Bonds6

About 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171301231) has the molecular formula C16H25BrCl2N2O2 and a molecular weight of 428.20 g/mol. Its IUPAC name is 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171301231
Molecular FormulaC16H25BrCl2N2O2
Molecular Weight428.20 g/mol
Exact Mass426.05
IUPAC Name2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@H](c1cc(OC)cc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-3-4-5-15(19-8-6-18-7-9-19)13-10-12(21-2)11-14(17)16(13)20;;/h3,10-11,15,18,20H,1,4-9H2,2H3;2*1H/t15-;;/m1../s1
InChIKeyRVZGDYFQMZCDJE-QCUBGVIVSA-N
XLogP3.92
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
CID 171277514
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
4-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171275916
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171278932
4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300750
3-methoxy-4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171274519
3,5-dimethoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171291518
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171301231) is 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@H](c1cc(OC)cc(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is RVZGDYFQMZCDJE-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H23BrN2O2.2ClH/c1-3-4-5-15(19-8-6-18-7-9-19)13-10-12(21-2)11-14(17)16(13)20;;/h3,10-11,15,18,20H,1,4-9H2,2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 428.20 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171301231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).