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

C14H24Cl2N2O2 — CID 171287330

IUPAC3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
SMILESCCC[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H22N2O2.2ClH/c1-2-4-12(16-9-7-15-8-10-16)11-5-3-6-13(17)14(11)18;;/h3,5-6,12,15,17-18H,2,4,7-10H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyXLOOCNAIPWBCHA-CURYUGHLSA-N
MW323.26 g/mol
LogP2.69
Rot. Bonds4

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

3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171287330) has the molecular formula C14H24Cl2N2O2 and a molecular weight of 323.26 g/mol. Its IUPAC name is 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
PubChem CID171287330
Molecular FormulaC14H24Cl2N2O2
Molecular Weight323.26 g/mol
Exact Mass322.12
IUPAC Name3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
SMILESCCC[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H22N2O2.2ClH/c1-2-4-12(16-9-7-15-8-10-16)11-5-3-6-13(17)14(11)18;;/h3,5-6,12,15,17-18H,2,4,7-10H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyXLOOCNAIPWBCHA-CURYUGHLSA-N
XLogP2.69
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
CID 171189463
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646
2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301823
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
2-methyl-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309515
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride (CID 171287330) is 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride is CCC[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is XLOOCNAIPWBCHA-CURYUGHLSA-N. The full InChI is InChI=1S/C14H22N2O2.2ClH/c1-2-4-12(16-9-7-15-8-10-16)11-5-3-6-13(17)14(11)18;;/h3,5-6,12,15,17-18H,2,4,7-10H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride?
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 323.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171287330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).