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

C17H29BrCl2N2O2 — CID 171307896

IUPAC2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@H](c1cc(Br)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H27BrN2O2.2ClH/c1-3-4-5-6-15(20-9-7-19-8-10-20)13-11-14(18)17(21)16(12-13)22-2;;/h11-12,15,19,21H,3-10H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyPLGUIXNZIXYDBR-QCUBGVIVSA-N
MW444.24 g/mol
LogP4.53
Rot. Bonds7

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

2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (PubChem CID 171307896) has the molecular formula C17H29BrCl2N2O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
PubChem CID171307896
Molecular FormulaC17H29BrCl2N2O2
Molecular Weight444.24 g/mol
Exact Mass442.08
IUPAC Name2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@H](c1cc(Br)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H27BrN2O2.2ClH/c1-3-4-5-6-15(20-9-7-19-8-10-20)13-11-14(18)17(21)16(12-13)22-2;;/h11-12,15,19,21H,3-10H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyPLGUIXNZIXYDBR-QCUBGVIVSA-N
XLogP4.53
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308902
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
CID 171309147
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810
1-[(1R)-1-(3,5-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171307391
2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302823

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (CID 171307896) is 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is CCCCC[C@H](c1cc(Br)c(O)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The InChIKey is PLGUIXNZIXYDBR-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H27BrN2O2.2ClH/c1-3-4-5-6-15(20-9-7-19-8-10-20)13-11-14(18)17(21)16(12-13)22-2;;/h11-12,15,19,21H,3-10H2,1-2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride has a molecular weight of 444.24 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is sourced from PubChem (CID 171307896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).