(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol

C14H21BrN2O2 — CID 171189570

IUPAC(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCOc1ccc([C@H](CCO)N2CCNCC2)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-19-14-3-2-11(10-12(14)15)13(4-9-18)17-7-5-16-6-8-17/h2-3,10,13,16,18H,4-9H2,1H3/t13-/m0/s1
InChIKeyOVHHWFXPCZSBQD-ZDUSSCGKSA-N
MW329.24 g/mol
LogP1.79
Rot. Bonds5

About (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol

(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171189570) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171189570
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCOc1ccc([C@H](CCO)N2CCNCC2)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-19-14-3-2-11(10-12(14)15)13(4-9-18)17-7-5-16-6-8-17/h2-3,10,13,16,18H,4-9H2,1H3/t13-/m0/s1
InChIKeyOVHHWFXPCZSBQD-ZDUSSCGKSA-N
XLogP1.79
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
CID 171309147
(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189757
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173484
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189768
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174200
(3S)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol
CID 171189440
(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174249

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol (CID 171189570) is (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol is COc1ccc([C@H](CCO)N2CCNCC2)cc1Br.
What is the InChIKey of (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is OVHHWFXPCZSBQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-19-14-3-2-11(10-12(14)15)13(4-9-18)17-7-5-16-6-8-17/h2-3,10,13,16,18H,4-9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 329.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171189570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).