1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride

C15H23BrCl2N2O2 — CID 171288214

IUPAC1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrN2O2.2ClH/c1-4-12(18-7-5-17-6-8-18)11-9-13(19-2)15(16)14(10-11)20-3;;/h4,9-10,12,17H,1,5-8H2,2-3H3;2*1H/t12-;;/m1../s1
InChIKeyPUPIJNLUVFFBDQ-CURYUGHLSA-N
MW414.17 g/mol
LogP3.44
Rot. Bonds5

About 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride

1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171288214) has the molecular formula C15H23BrCl2N2O2 and a molecular weight of 414.17 g/mol. Its IUPAC name is 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID171288214
Molecular FormulaC15H23BrCl2N2O2
Molecular Weight414.17 g/mol
Exact Mass412.03
IUPAC Name1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrN2O2.2ClH/c1-4-12(18-7-5-17-6-8-18)11-9-13(19-2)15(16)14(10-11)20-3;;/h4,9-10,12,17H,1,5-8H2,2-3H3;2*1H/t12-;;/m1../s1
InChIKeyPUPIJNLUVFFBDQ-CURYUGHLSA-N
XLogP3.44
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.17
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273419
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171295771
2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171283674
1-[(1S)-1-(4-methoxy-3-methylphenyl)prop-2-enyl]piperazine
CID 171282576
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275614
[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
CID 171280928
1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171288222
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310798

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride (CID 171288214) is 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride is C=C[C@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is PUPIJNLUVFFBDQ-CURYUGHLSA-N. The full InChI is InChI=1S/C15H21BrN2O2.2ClH/c1-4-12(18-7-5-17-6-8-18)11-9-13(19-2)15(16)14(10-11)20-3;;/h4,9-10,12,17H,1,5-8H2,2-3H3;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 414.17 g/mol, XLogP of 3.44, 5 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)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).