5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride

C14H24Cl2N2O2 — CID 171273865

IUPAC5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
SMILESCCC[C@@H](c1cc(O)cc(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H22N2O2.2ClH/c1-2-3-14(16-6-4-15-5-7-16)11-8-12(17)10-13(18)9-11;;/h8-10,14-15,17-18H,2-7H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyRPCFSRWOYMHRHU-UTLKBRERSA-N
MW323.26 g/mol
LogP2.69
Rot. Bonds4

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

5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride (PubChem CID 171273865) has the molecular formula C14H24Cl2N2O2 and a molecular weight of 323.26 g/mol. Its IUPAC name is 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
PubChem CID171273865
Molecular FormulaC14H24Cl2N2O2
Molecular Weight323.26 g/mol
Exact Mass322.12
IUPAC Name5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
SMILESCCC[C@@H](c1cc(O)cc(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H22N2O2.2ClH/c1-2-3-14(16-6-4-15-5-7-16)11-8-12(17)10-13(18)9-11;;/h8-10,14-15,17-18H,2-7H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyRPCFSRWOYMHRHU-UTLKBRERSA-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

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Related Compounds

5-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171168463
5-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzene-1,3-diol
CID 171310689
5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189029
1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171275537
6-[(1S)-1-piperazin-1-ylbutyl]naphthalen-2-ol;dihydrochloride
CID 171275163
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1S)-1-(3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171273682
5-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171175199
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3-diol;dihydrochloride
CID 171273867

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride?
The IUPAC name of 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride (CID 171273865) is 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride.
What is the SMILES notation for 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride?
The canonical SMILES for 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride is CCC[C@@H](c1cc(O)cc(O)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride?
The InChIKey is RPCFSRWOYMHRHU-UTLKBRERSA-N. The full InChI is InChI=1S/C14H22N2O2.2ClH/c1-2-3-14(16-6-4-15-5-7-16)11-8-12(17)10-13(18)9-11;;/h8-10,14-15,17-18H,2-7H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride?
5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-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 5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride is sourced from PubChem (CID 171273865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).