(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol

C15H24N2O — CID 95459507

IUPAC(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc([C@H](CCO)N2CCNCC2)c(C)c1
InChIInChI=1S/C15H24N2O/c1-12-3-4-14(13(2)11-12)15(5-10-18)17-8-6-16-7-9-17/h3-4,11,15-16,18H,5-10H2,1-2H3/t15-/m0/s1
InChIKeyJHWZSBWPWGGDIY-HNNXBMFYSA-N
MW248.37 g/mol
LogP1.63
Rot. Bonds4

About (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol

(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 95459507) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID95459507
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc([C@H](CCO)N2CCNCC2)c(C)c1
InChIInChI=1S/C15H24N2O/c1-12-3-4-14(13(2)11-12)15(5-10-18)17-8-6-16-7-9-17/h3-4,11,15-16,18H,5-10H2,1-2H3/t15-/m0/s1
InChIKeyJHWZSBWPWGGDIY-HNNXBMFYSA-N
XLogP1.63
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2,5-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189349
(2S)-2-(2,4-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183158
1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171282259
(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-(2,4-dimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171294885
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730
(3R)-3-(3-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189206
(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174303
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189489
(2R)-2-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183677
(3R)-3-(2,6-dimethoxy-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189343

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol (CID 95459507) is (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol is Cc1ccc([C@H](CCO)N2CCNCC2)c(C)c1.
What is the InChIKey of (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is JHWZSBWPWGGDIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-12-3-4-14(13(2)11-12)15(5-10-18)17-8-6-16-7-9-17/h3-4,11,15-16,18H,5-10H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 248.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 95459507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).