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

C16H27BrCl2N2O2 — CID 171275608

IUPAC1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O2.2ClH/c1-4-5-13(19-8-6-18-7-9-19)12-10-14(20-2)16(17)15(11-12)21-3;;/h10-11,13,18H,4-9H2,1-3H3;2*1H/t13-;;/m0../s1
InChIKeyJKWGMFBNMNDKOP-GXKRWWSZSA-N
MW430.21 g/mol
LogP4.06
Rot. Bonds6

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

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171275608) has the molecular formula C16H27BrCl2N2O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
PubChem CID171275608
Molecular FormulaC16H27BrCl2N2O2
Molecular Weight430.21 g/mol
Exact Mass428.06
IUPAC Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O2.2ClH/c1-4-5-13(19-8-6-18-7-9-19)12-10-14(20-2)16(17)15(11-12)21-3;;/h10-11,13,18H,4-9H2,1-3H3;2*1H/t13-;;/m0../s1
InChIKeyJKWGMFBNMNDKOP-GXKRWWSZSA-N
XLogP4.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308902
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-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
1-[(1S)-1-(3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171273682
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702
2-methoxy-5-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273405
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
CID 171283172
1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171275537

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride (CID 171275608) is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride is CCC[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)butyl]piperazine;dihydrochloride?
The InChIKey is JKWGMFBNMNDKOP-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H25BrN2O2.2ClH/c1-4-5-13(19-8-6-18-7-9-19)12-10-14(20-2)16(17)15(11-12)21-3;;/h10-11,13,18H,4-9H2,1-3H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 430.21 g/mol, XLogP of 4.06, 6 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)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).