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

C16H28Cl2N2O2 — CID 171307509

IUPAC3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
SMILESCCCCC[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2O2.2ClH/c1-2-3-4-7-14(18-11-9-17-10-12-18)13-6-5-8-15(19)16(13)20;;/h5-6,8,14,17,19-20H,2-4,7,9-12H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyUVXKJWSLUNNTTJ-FMOMHUKBSA-N
MW351.32 g/mol
LogP3.47
Rot. Bonds6

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

3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171307509) has the molecular formula C16H28Cl2N2O2 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
PubChem CID171307509
Molecular FormulaC16H28Cl2N2O2
Molecular Weight351.32 g/mol
Exact Mass350.15
IUPAC Name3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
SMILESCCCCC[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2O2.2ClH/c1-2-3-4-7-14(18-11-9-17-10-12-18)13-6-5-8-15(19)16(13)20;;/h5-6,8,14,17,19-20H,2-4,7,9-12H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyUVXKJWSLUNNTTJ-FMOMHUKBSA-N
XLogP3.47
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.47
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': 'Aliphatic_long_chain', '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;dihydrochloride
CID 171287330
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309517
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
2-methyl-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309515
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
CID 171189463
1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309076
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride (CID 171307509) is 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride is CCCCC[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is UVXKJWSLUNNTTJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H26N2O2.2ClH/c1-2-3-4-7-14(18-11-9-17-10-12-18)13-6-5-8-15(19)16(13)20;;/h5-6,8,14,17,19-20H,2-4,7,9-12H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 351.32 g/mol, XLogP of 3.47, 6 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-ylhexyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171307509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).