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

C17H28BrClN2O3 — CID 171189970

IUPAC(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(C)(C)CO)cc(OC)c1Br.Cl
InChIInChI=1S/C17H27BrN2O3.ClH/c1-17(2,11-21)16(20-7-5-19-6-8-20)12-9-13(22-3)15(18)14(10-12)23-4;/h9-10,16,19,21H,5-8,11H2,1-4H3;1H/t16-;/m0./s1
InChIKeyZTOHRUSLHQVHSA-NTISSMGPSA-N
MW423.78 g/mol
LogP2.85
Rot. Bonds6

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

(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171189970) has the molecular formula C17H28BrClN2O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is (3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171189970
Molecular FormulaC17H28BrClN2O3
Molecular Weight423.78 g/mol
Exact Mass422.10
IUPAC Name(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(C)(C)CO)cc(OC)c1Br.Cl
InChIInChI=1S/C17H27BrN2O3.ClH/c1-17(2,11-21)16(20-7-5-19-6-8-20)12-9-13(22-3)15(18)14(10-12)23-4;/h9-10,16,19,21H,5-8,11H2,1-4H3;1H/t16-;/m0./s1
InChIKeyZTOHRUSLHQVHSA-NTISSMGPSA-N
XLogP2.85
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275614
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292
(3R)-3-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190736
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171190339
(3R)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178840
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190515
(3S)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175450

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171189970) is (3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is COc1cc([C@H](N2CCNCC2)C(C)(C)CO)cc(OC)c1Br.Cl.
What is the InChIKey of (3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is ZTOHRUSLHQVHSA-NTISSMGPSA-N. The full InChI is InChI=1S/C17H27BrN2O3.ClH/c1-17(2,11-21)16(20-7-5-19-6-8-20)12-9-13(22-3)15(18)14(10-12)23-4;/h9-10,16,19,21H,5-8,11H2,1-4H3;1H/t16-;/m0./s1.
What are the key properties of (3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 423.78 g/mol, XLogP of 2.85, 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-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171189970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).