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

C15H26Cl2N2O2 — CID 171274045

IUPAC4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc(O)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O2.2ClH/c1-11(2)9-14(17-7-5-16-6-8-17)13-4-3-12(18)10-15(13)19;;/h3-4,10-11,14,16,18-19H,5-9H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyZVDSCASDZCWQBC-UTLKBRERSA-N
MW337.29 g/mol
LogP2.93
Rot. Bonds4

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

4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride (PubChem CID 171274045) has the molecular formula C15H26Cl2N2O2 and a molecular weight of 337.29 g/mol. Its IUPAC name is 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
PubChem CID171274045
Molecular FormulaC15H26Cl2N2O2
Molecular Weight337.29 g/mol
Exact Mass336.14
IUPAC Name4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc(O)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O2.2ClH/c1-11(2)9-14(17-7-5-16-6-8-17)13-4-3-12(18)10-15(13)19;;/h3-4,10-11,14,16,18-19H,5-9H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyZVDSCASDZCWQBC-UTLKBRERSA-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'}

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Related Compounds

2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189489
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171304317
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171301026

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride?
The IUPAC name of 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride (CID 171274045) is 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride.
What is the SMILES notation for 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride?
The canonical SMILES for 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride is CC(C)C[C@@H](c1ccc(O)cc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride?
The InChIKey is ZVDSCASDZCWQBC-UTLKBRERSA-N. The full InChI is InChI=1S/C15H24N2O2.2ClH/c1-11(2)9-14(17-7-5-16-6-8-17)13-4-3-12(18)10-15(13)19;;/h3-4,10-11,14,16,18-19H,5-9H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride?
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-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 4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride is sourced from PubChem (CID 171274045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).