1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride

C18H31BrCl2N2O2 — CID 171308902

IUPAC1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H29BrN2O2.2ClH/c1-4-5-6-7-15(21-10-8-20-9-11-21)14-12-16(22-2)18(19)17(13-14)23-3;;/h12-13,15,20H,4-11H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyNYASPYQJLOZDDY-CKUXDGONSA-N
MW458.27 g/mol
LogP4.84
Rot. Bonds8

About 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride (PubChem CID 171308902) has the molecular formula C18H31BrCl2N2O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
PubChem CID171308902
Molecular FormulaC18H31BrCl2N2O2
Molecular Weight458.27 g/mol
Exact Mass456.09
IUPAC Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H29BrN2O2.2ClH/c1-4-5-6-7-15(21-10-8-20-9-11-21)14-12-16(22-2)18(19)17(13-14)23-3;;/h12-13,15,20H,4-11H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyNYASPYQJLOZDDY-CKUXDGONSA-N
XLogP4.84
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310798
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
1-[(1S)-1-(3,4-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171308662
1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine
CID 171309433
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
1-[(1R)-1-(3,5-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171307391
1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
CID 171309147
1-[(1S)-1-(3,5-dimethoxyphenyl)pentyl]piperazine
CID 171308687
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride (CID 171308902) is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride?
The InChIKey is NYASPYQJLOZDDY-CKUXDGONSA-N. The full InChI is InChI=1S/C18H29BrN2O2.2ClH/c1-4-5-6-7-15(21-10-8-20-9-11-21)14-12-16(22-2)18(19)17(13-14)23-3;;/h12-13,15,20H,4-11H2,1-3H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride has a molecular weight of 458.27 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171308902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).