2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride

C15H26Cl2N2O3 — CID 171284687

IUPAC2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
SMILESCC(C)C[C@@H](c1c(O)cc(O)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O3.2ClH/c1-10(2)7-12(17-5-3-16-4-6-17)15-13(19)8-11(18)9-14(15)20;;/h8-10,12,16,18-20H,3-7H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyJSOUKNTYVWUVNE-LTCKWSDVSA-N
MW353.29 g/mol
LogP2.64
Rot. Bonds4

About 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride

2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride (PubChem CID 171284687) has the molecular formula C15H26Cl2N2O3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
PubChem CID171284687
Molecular FormulaC15H26Cl2N2O3
Molecular Weight353.29 g/mol
Exact Mass352.13
IUPAC Name2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
SMILESCC(C)C[C@@H](c1c(O)cc(O)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O3.2ClH/c1-10(2)7-12(17-5-3-16-4-6-17)15-13(19)8-11(18)9-14(15)20;;/h8-10,12,16,18-20H,3-7H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyJSOUKNTYVWUVNE-LTCKWSDVSA-N
XLogP2.64
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285589
2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171297280
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
CID 171167933
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
2-[(1R)-1-piperazin-1-ylpentyl]benzene-1,3,5-triol
CID 171308517
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
CID 171167050
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
1-[(1R)-3-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine
CID 171169989

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride?
The IUPAC name of 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride (CID 171284687) is 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride?
The canonical SMILES for 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride is CC(C)C[C@@H](c1c(O)cc(O)cc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride?
The InChIKey is JSOUKNTYVWUVNE-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H24N2O3.2ClH/c1-10(2)7-12(17-5-3-16-4-6-17)15-13(19)8-11(18)9-14(15)20;;/h8-10,12,16,18-20H,3-7H2,1-2H3;2*1H/t12-;;/m0../s1.
What are the key properties of 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride?
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride has a molecular weight of 353.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride is sourced from PubChem (CID 171284687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).