4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol

C13H20N2O — CID 93464487

IUPAC4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESCc1ccc(O)c([C@H](C)N2CCNCC2)c1
InChIInChI=1S/C13H20N2O/c1-10-3-4-13(16)12(9-10)11(2)15-7-5-14-6-8-15/h3-4,9,11,14,16H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyQSIUVHHZUKXBII-NSHDSACASA-N
MW220.32 g/mol
LogP1.67
Rot. Bonds2

About 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol

4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol (PubChem CID 93464487) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
PubChem CID93464487
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESCc1ccc(O)c([C@H](C)N2CCNCC2)c1
InChIInChI=1S/C13H20N2O/c1-10-3-4-13(16)12(9-10)11(2)15-7-5-14-6-8-15/h3-4,9,11,14,16H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyQSIUVHHZUKXBII-NSHDSACASA-N
XLogP1.67
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.67
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

5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310034
1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
CID 3830311
2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol
CID 66211761
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methylphenol
CID 171288260
2-[1-(2,2-dimethylpiperazin-1-yl)ethyl]-4-methylphenol
CID 65461102
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171288103
4-methyl-2-[1-[4-methyl-4-(methylamino)piperidin-1-yl]ethyl]phenol
CID 115304157
4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
CID 82979374
2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
CID 171189973

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol (CID 93464487) is 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol is Cc1ccc(O)c([C@H](C)N2CCNCC2)c1.
What is the InChIKey of 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol?
The InChIKey is QSIUVHHZUKXBII-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O/c1-10-3-4-13(16)12(9-10)11(2)15-7-5-14-6-8-15/h3-4,9,11,14,16H,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol?
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol has a molecular weight of 220.32 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 93464487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).