1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride

C18H31BrCl2N2O2 — CID 171310798

IUPAC1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
SMILESCOc1cc([C@@H](CCC(C)C)N2CCNCC2)cc(OC)c1Br.Cl.Cl
InChIInChI=1S/C18H29BrN2O2.2ClH/c1-13(2)5-6-15(21-9-7-20-8-10-21)14-11-16(22-3)18(19)17(12-14)23-4;;/h11-13,15,20H,5-10H2,1-4H3;2*1H/t15-;;/m1../s1
InChIKeyNJGGZRPRJMCCBH-QCUBGVIVSA-N
MW458.27 g/mol
LogP4.69
Rot. Bonds7

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

1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride (PubChem CID 171310798) has the molecular formula C18H31BrCl2N2O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
PubChem CID171310798
Molecular FormulaC18H31BrCl2N2O2
Molecular Weight458.27 g/mol
Exact Mass456.09
IUPAC Name1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
SMILESCOc1cc([C@@H](CCC(C)C)N2CCNCC2)cc(OC)c1Br.Cl.Cl
InChIInChI=1S/C18H29BrN2O2.2ClH/c1-13(2)5-6-15(21-9-7-20-8-10-21)14-11-16(22-3)18(19)17(12-14)23-4;;/h11-13,15,20H,5-10H2,1-4H3;2*1H/t15-;;/m1../s1
InChIKeyNJGGZRPRJMCCBH-QCUBGVIVSA-N
XLogP4.69
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
1-[(1R)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentyl]piperazine
CID 171310677
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308902
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309928
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310767
2,6-dibromo-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310693
1-[(1S)-1-(4-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171309970
[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310370
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311326

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride (CID 171310798) is 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride is COc1cc([C@@H](CCC(C)C)N2CCNCC2)cc(OC)c1Br.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride?
The InChIKey is NJGGZRPRJMCCBH-QCUBGVIVSA-N. The full InChI is InChI=1S/C18H29BrN2O2.2ClH/c1-13(2)5-6-15(21-9-7-20-8-10-21)14-11-16(22-3)18(19)17(12-14)23-4;;/h11-13,15,20H,5-10H2,1-4H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride?
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride has a molecular weight of 458.27 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171310798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).