4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride

C13H22Cl2N2O2 — CID 171285097

IUPAC4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
SMILESCC[C@H](c1ccc(O)c(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20N2O2.2ClH/c1-2-11(15-7-5-14-6-8-15)10-3-4-12(16)13(17)9-10;;/h3-4,9,11,14,16-17H,2,5-8H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyQKQDTODAADROQN-NVJADKKVSA-N
MW309.24 g/mol
LogP2.30
Rot. Bonds3

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

4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171285097) has the molecular formula C13H22Cl2N2O2 and a molecular weight of 309.24 g/mol. Its IUPAC name is 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
PubChem CID171285097
Molecular FormulaC13H22Cl2N2O2
Molecular Weight309.24 g/mol
Exact Mass308.11
IUPAC Name4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
SMILESCC[C@H](c1ccc(O)c(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20N2O2.2ClH/c1-2-11(15-7-5-14-6-8-15)10-3-4-12(16)13(17)9-10;;/h3-4,9,11,14,16-17H,2,5-8H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyQKQDTODAADROQN-NVJADKKVSA-N
XLogP2.30
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162748
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
3-(1-piperazin-1-ylpropyl)phenol;dihydrochloride
CID 23080544
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439
1-[(1R)-1-(4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171294154
1-[(1R)-1-naphthalen-2-ylpropyl]piperazine;dihydrochloride
CID 171287508
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine
CID 95454803
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140
1-[(1R)-1-phenylpropyl]piperazine;dihydrochloride
CID 171295514

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride (CID 171285097) is 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride is CC[C@H](c1ccc(O)c(O)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is QKQDTODAADROQN-NVJADKKVSA-N. The full InChI is InChI=1S/C13H20N2O2.2ClH/c1-2-11(15-7-5-14-6-8-15)10-3-4-12(16)13(17)9-10;;/h3-4,9,11,14,16-17H,2,5-8H2,1H3;2*1H/t11-;;/m1../s1.
What are the key properties of 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride?
4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 309.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171285097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).