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

C14H22N2O2 — CID 171287329

IUPAC3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
SMILESCCC[C@H](c1cccc(O)c1O)N1CCNCC1
InChIInChI=1S/C14H22N2O2/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/t12-/m1/s1
InChIKeyNFBAUJGGCLOKIC-GFCCVEGCSA-N
MW250.34 g/mol
LogP1.84
Rot. Bonds4

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

3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol (PubChem CID 171287329) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
PubChem CID171287329
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
SMILESCCC[C@H](c1cccc(O)c1O)N1CCNCC1
InChIInChI=1S/C14H22N2O2/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/t12-/m1/s1
InChIKeyNFBAUJGGCLOKIC-GFCCVEGCSA-N
XLogP1.84
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.84
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;dihydrochloride
CID 171287330
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
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
CID 171189463
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646
2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301823
2-methyl-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309515
2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309517
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188
1-[(1S)-1-(2-iodophenyl)butyl]piperazine
CID 171280679
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol?
The IUPAC name of 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol (CID 171287329) is 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol is CCC[C@H](c1cccc(O)c1O)N1CCNCC1.
What is the InChIKey of 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol?
The InChIKey is NFBAUJGGCLOKIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N2O2/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/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol?
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 1.84, 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 is sourced from PubChem (CID 171287329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).