3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol

C12H20N2O2 — CID 115001589

IUPAC3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol
SMILESCC(C)CCOCCC(O)c1cnccn1
InChIInChI=1S/C12H20N2O2/c1-10(2)3-7-16-8-4-12(15)11-9-13-5-6-14-11/h5-6,9-10,12,15H,3-4,7-8H2,1-2H3
InChIKeyOEVMKGGJFNWOSK-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.96
Rot. Bonds7

About 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol

3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol (PubChem CID 115001589) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol.

Molecular Properties

Compound Name3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol
PubChem CID115001589
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol
SMILESCC(C)CCOCCC(O)c1cnccn1
InChIInChI=1S/C12H20N2O2/c1-10(2)3-7-16-8-4-12(15)11-9-13-5-6-14-11/h5-6,9-10,12,15H,3-4,7-8H2,1-2H3
InChIKeyOEVMKGGJFNWOSK-UHFFFAOYSA-N
XLogP1.96
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol?
The IUPAC name of 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol (CID 115001589) is 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol.
What is the SMILES notation for 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol?
The canonical SMILES for 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol is CC(C)CCOCCC(O)c1cnccn1.
What is the InChIKey of 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol?
The InChIKey is OEVMKGGJFNWOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-10(2)3-7-16-8-4-12(15)11-9-13-5-6-14-11/h5-6,9-10,12,15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol?
3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol has a molecular weight of 224.30 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-1-pyrazin-2-ylpropan-1-ol is sourced from PubChem (CID 115001589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).