2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride

C16H26ClFN2O — CID 171164807

IUPAC2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@@H](N2CCNCC2)C(C)(C)C)c1O.Cl
InChIInChI=1S/C16H25FN2O.ClH/c1-11-9-12(17)10-13(14(11)20)15(16(2,3)4)19-7-5-18-6-8-19;/h9-10,15,18,20H,5-8H2,1-4H3;1H/t15-;/m1./s1
InChIKeyQOQYDIPCSKTEDL-XFULWGLBSA-N
MW316.85 g/mol
LogP3.25
Rot. Bonds2

About 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride (PubChem CID 171164807) has the molecular formula C16H26ClFN2O and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
PubChem CID171164807
Molecular FormulaC16H26ClFN2O
Molecular Weight316.85 g/mol
Exact Mass316.17
IUPAC Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@@H](N2CCNCC2)C(C)(C)C)c1O.Cl
InChIInChI=1S/C16H25FN2O.ClH/c1-11-9-12(17)10-13(14(11)20)15(16(2,3)4)19-7-5-18-6-8-19;/h9-10,15,18,20H,5-8H2,1-4H3;1H/t15-;/m1./s1
InChIKeyQOQYDIPCSKTEDL-XFULWGLBSA-N
XLogP3.25
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171298149
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171162985
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505
1-[(1S)-1-(4-fluoro-2-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171163582
1-[(1S)-1-(3,5-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277274
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166690
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163782
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride
CID 171297670
2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171275342
1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171280381
4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171177895

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride (CID 171164807) is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride is Cc1cc(F)cc([C@@H](N2CCNCC2)C(C)(C)C)c1O.Cl.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride?
The InChIKey is QOQYDIPCSKTEDL-XFULWGLBSA-N. The full InChI is InChI=1S/C16H25FN2O.ClH/c1-11-9-12(17)10-13(14(11)20)15(16(2,3)4)19-7-5-18-6-8-19;/h9-10,15,18,20H,5-8H2,1-4H3;1H/t15-;/m1./s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride?
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171164807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).