(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C15H24BrClN2O3 — CID 171189768

IUPAC(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1cc([C@H](CCO)N2CCNCC2)c(OC)cc1Br.Cl
InChIInChI=1S/C15H23BrN2O3.ClH/c1-20-14-10-12(16)15(21-2)9-11(14)13(3-8-19)18-6-4-17-5-7-18;/h9-10,13,17,19H,3-8H2,1-2H3;1H/t13-;/m0./s1
InChIKeyURUIBROSIZWMQX-ZOWNYOTGSA-N
MW395.73 g/mol
LogP2.22
Rot. Bonds6

About (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171189768) has the molecular formula C15H24BrClN2O3 and a molecular weight of 395.73 g/mol. Its IUPAC name is (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171189768
Molecular FormulaC15H24BrClN2O3
Molecular Weight395.73 g/mol
Exact Mass394.07
IUPAC Name(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1cc([C@H](CCO)N2CCNCC2)c(OC)cc1Br.Cl
InChIInChI=1S/C15H23BrN2O3.ClH/c1-20-14-10-12(16)15(21-2)9-11(14)13(3-8-19)18-6-4-17-5-7-18;/h9-10,13,17,19H,3-8H2,1-2H3;1H/t13-;/m0./s1
InChIKeyURUIBROSIZWMQX-ZOWNYOTGSA-N
XLogP2.22
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.73
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 171189008
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
CID 171283172
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177858
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171283147
(3S)-3-(5-chloro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95486981
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171189535
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189509
(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171295771
1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171283159

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171189768) is (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is COc1cc([C@H](CCO)N2CCNCC2)c(OC)cc1Br.Cl.
What is the InChIKey of (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is URUIBROSIZWMQX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23BrN2O3.ClH/c1-20-14-10-12(16)15(21-2)9-11(14)13(3-8-19)18-6-4-17-5-7-18;/h9-10,13,17,19H,3-8H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 395.73 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171189768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).