(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C16H25BrN2O — CID 171189999

IUPAC(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-12-4-5-13(10-14(12)17)15(16(2,3)11-20)19-8-6-18-7-9-19/h4-5,10,15,18,20H,6-9,11H2,1-3H3/t15-/m0/s1
InChIKeyUAEZPGZNOCXSOF-HNNXBMFYSA-N
MW341.29 g/mol
LogP2.72
Rot. Bonds4

About (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171189999) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171189999
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-12-4-5-13(10-14(12)17)15(16(2,3)11-20)19-8-6-18-7-9-19/h4-5,10,15,18,20H,6-9,11H2,1-3H3/t15-/m0/s1
InChIKeyUAEZPGZNOCXSOF-HNNXBMFYSA-N
XLogP2.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171190596
(3R)-3-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179767
(3R)-3-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178913
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179212
(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190109
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292
(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190576
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
CID 171189973
(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
(3R)-3-(3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178483

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171189999) is (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is Cc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1Br.
What is the InChIKey of (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is UAEZPGZNOCXSOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12-4-5-13(10-14(12)17)15(16(2,3)11-20)19-8-6-18-7-9-19/h4-5,10,15,18,20H,6-9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 341.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171189999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).