3-piperazin-1-ylbutane-1,2-diol

C8H18N2O2 — CID 163627415

IUPAC3-piperazin-1-ylbutane-1,2-diol
SMILESCC(C(O)CO)N1CCNCC1
InChIInChI=1S/C8H18N2O2/c1-7(8(12)6-11)10-4-2-9-3-5-10/h7-9,11-12H,2-6H2,1H3
InChIKeyHTEOTFSSBDRWBX-UHFFFAOYSA-N
MW174.24 g/mol
LogP-1.37
Rot. Bonds3

About 3-piperazin-1-ylbutane-1,2-diol

3-piperazin-1-ylbutane-1,2-diol (PubChem CID 163627415) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-piperazin-1-ylbutane-1,2-diol.

Molecular Properties

Compound Name3-piperazin-1-ylbutane-1,2-diol
PubChem CID163627415
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name3-piperazin-1-ylbutane-1,2-diol
SMILESCC(C(O)CO)N1CCNCC1
InChIInChI=1S/C8H18N2O2/c1-7(8(12)6-11)10-4-2-9-3-5-10/h7-9,11-12H,2-6H2,1H3
InChIKeyHTEOTFSSBDRWBX-UHFFFAOYSA-N
XLogP-1.37
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-1-piperazin-1-ylpropane-1,3-diol
CID 163688577
(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride
CID 175675084
(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
CID 169490742
3-methyl-2-piperazin-1-ylbutan-1-ol
CID 61317705
1,6-di(piperazin-1-yl)hexane-1,2,5,6-tetrol
CID 70614432
3,3-dimethyl-2-piperazin-1-ylbutan-1-ol
CID 61324971
7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
CID 171935508
(4S)-4-piperazin-1-ylpentan-1-ol
CID 94830721
4-methyl-3-piperazin-1-ylpentan-1-ol
CID 83817608
1-phenyl-2-piperazin-1-ylpropan-1-ol
CID 82264476
1-propan-2-ylpiperazine;vanadium
CID 162375922
4-(1-hydroxy-2-piperazin-1-ylpropyl)phenol
CID 82263328

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylbutane-1,2-diol?
The IUPAC name of 3-piperazin-1-ylbutane-1,2-diol (CID 163627415) is 3-piperazin-1-ylbutane-1,2-diol.
What is the SMILES notation for 3-piperazin-1-ylbutane-1,2-diol?
The canonical SMILES for 3-piperazin-1-ylbutane-1,2-diol is CC(C(O)CO)N1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylbutane-1,2-diol?
The InChIKey is HTEOTFSSBDRWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-7(8(12)6-11)10-4-2-9-3-5-10/h7-9,11-12H,2-6H2,1H3.
What are the key properties of 3-piperazin-1-ylbutane-1,2-diol?
3-piperazin-1-ylbutane-1,2-diol has a molecular weight of 174.24 g/mol, XLogP of -1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylbutane-1,2-diol is sourced from PubChem (CID 163627415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).