2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C15H26Cl2N2O — CID 171294452

IUPAC2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1cccc(C)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O.2ClH/c1-3-5-14(17-10-8-16-9-11-17)13-7-4-6-12(2)15(13)18;;/h4,6-7,14,16,18H,3,5,8-11H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyJMCRNHILVIONRE-FMOMHUKBSA-N
MW321.29 g/mol
LogP3.29
Rot. Bonds4

About 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171294452) has the molecular formula C15H26Cl2N2O and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171294452
Molecular FormulaC15H26Cl2N2O
Molecular Weight321.29 g/mol
Exact Mass320.14
IUPAC Name2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1cccc(C)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O.2ClH/c1-3-5-14(17-10-8-16-9-11-17)13-7-4-6-12(2)15(13)18;;/h4,6-7,14,16,18H,3,5,8-11H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyJMCRNHILVIONRE-FMOMHUKBSA-N
XLogP3.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.29
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-methyl-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309515
2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309517
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
2-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171281836
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646
2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301823
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171294452) is 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@H](c1cccc(C)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is JMCRNHILVIONRE-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H24N2O.2ClH/c1-3-5-14(17-10-8-16-9-11-17)13-7-4-6-12(2)15(13)18;;/h4,6-7,14,16,18H,3,5,8-11H2,1-2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 321.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171294452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).