2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol

C17H28N2O — CID 171309517

IUPAC2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
SMILESCCCCC[C@@H](c1cccc(C)c1O)N1CCNCC1
InChIInChI=1S/C17H28N2O/c1-3-4-5-9-16(19-12-10-18-11-13-19)15-8-6-7-14(2)17(15)20/h6-8,16,18,20H,3-5,9-13H2,1-2H3/t16-/m0/s1
InChIKeyGQSSPEJIKGZHOD-INIZCTEOSA-N
MW276.42 g/mol
LogP3.23
Rot. Bonds6

About 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol

2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol (PubChem CID 171309517) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
PubChem CID171309517
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
SMILESCCCCC[C@@H](c1cccc(C)c1O)N1CCNCC1
InChIInChI=1S/C17H28N2O/c1-3-4-5-9-16(19-12-10-18-11-13-19)15-8-6-7-14(2)17(15)20/h6-8,16,18,20H,3-5,9-13H2,1-2H3/t16-/m0/s1
InChIKeyGQSSPEJIKGZHOD-INIZCTEOSA-N
XLogP3.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309515
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1R)-1-(2,3-dimethylphenyl)pentyl]piperazine
CID 171307626
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
2-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171281836
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol?
The IUPAC name of 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol (CID 171309517) is 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol.
What is the SMILES notation for 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol?
The canonical SMILES for 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol is CCCCC[C@@H](c1cccc(C)c1O)N1CCNCC1.
What is the InChIKey of 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol?
The InChIKey is GQSSPEJIKGZHOD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-4-5-9-16(19-12-10-18-11-13-19)15-8-6-7-14(2)17(15)20/h6-8,16,18,20H,3-5,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol?
2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol has a molecular weight of 276.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol is sourced from PubChem (CID 171309517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).