2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride

C15H26Cl2N2O2 — CID 171287437

IUPAC2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
SMILESCC(C)C[C@H](c1cc(O)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O2.2ClH/c1-11(2)9-14(17-7-5-16-6-8-17)13-10-12(18)3-4-15(13)19;;/h3-4,10-11,14,16,18-19H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyPDSITNGPZOCYFF-FMOMHUKBSA-N
MW337.29 g/mol
LogP2.93
Rot. Bonds4

About 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride

2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride (PubChem CID 171287437) has the molecular formula C15H26Cl2N2O2 and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
PubChem CID171287437
Molecular FormulaC15H26Cl2N2O2
Molecular Weight337.29 g/mol
Exact Mass336.14
IUPAC Name2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
SMILESCC(C)C[C@H](c1cc(O)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O2.2ClH/c1-11(2)9-14(17-7-5-16-6-8-17)13-10-12(18)3-4-15(13)19;;/h3-4,10-11,14,16,18-19H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyPDSITNGPZOCYFF-FMOMHUKBSA-N
XLogP2.93
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171301026
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride?
The IUPAC name of 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride (CID 171287437) is 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride?
The canonical SMILES for 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride is CC(C)C[C@H](c1cc(O)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride?
The InChIKey is PDSITNGPZOCYFF-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H24N2O2.2ClH/c1-11(2)9-14(17-7-5-16-6-8-17)13-10-12(18)3-4-15(13)19;;/h3-4,10-11,14,16,18-19H,5-9H2,1-2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride?
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride has a molecular weight of 337.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride is sourced from PubChem (CID 171287437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).