5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride

C13H22Cl2N2O — CID 171294351

IUPAC5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCc1ccc([C@@H](C)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C13H20N2O.2ClH/c1-10-3-4-12(13(16)9-10)11(2)15-7-5-14-6-8-15;;/h3-4,9,11,14,16H,5-8H2,1-2H3;2*1H/t11-;;/m1../s1
InChIKeyQHOFUPWQASAHOH-NVJADKKVSA-N
MW293.24 g/mol
LogP2.51
Rot. Bonds2

About 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride

5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171294351) has the molecular formula C13H22Cl2N2O and a molecular weight of 293.24 g/mol. Its IUPAC name is 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171294351
Molecular FormulaC13H22Cl2N2O
Molecular Weight293.24 g/mol
Exact Mass292.11
IUPAC Name5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCc1ccc([C@@H](C)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C13H20N2O.2ClH/c1-10-3-4-12(13(16)9-10)11(2)15-7-5-14-6-8-15;;/h3-4,9,11,14,16H,5-8H2,1-2H3;2*1H/t11-;;/m1../s1
InChIKeyQHOFUPWQASAHOH-NVJADKKVSA-N
XLogP2.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.51
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

4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171288103
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
CID 171281738
5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol
CID 82965331
2-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-5-methylphenol
CID 82977653
5-methyl-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171294370
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol
CID 171281745
2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-5-methylphenol
CID 82959418
5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
CID 82979303
1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
CID 3830311
5-phenylmethoxy-2-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171283033
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171294351) is 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cc1ccc([C@@H](C)N2CCNCC2)c(O)c1.Cl.Cl.
What is the InChIKey of 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is QHOFUPWQASAHOH-NVJADKKVSA-N. The full InChI is InChI=1S/C13H20N2O.2ClH/c1-10-3-4-12(13(16)9-10)11(2)15-7-5-14-6-8-15;;/h3-4,9,11,14,16H,5-8H2,1-2H3;2*1H/t11-;;/m1../s1.
What are the key properties of 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 293.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171294351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).