3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol

C8H14ClN3O2 — CID 106958612

IUPAC3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
SMILESCCN(CCCO)c1nnc(CCl)o1
InChIInChI=1S/C8H14ClN3O2/c1-2-12(4-3-5-13)8-11-10-7(6-9)14-8/h13H,2-6H2,1H3
InChIKeyMAJLGBIHMDSURK-UHFFFAOYSA-N
MW219.67 g/mol
LogP1.02
Rot. Bonds6

About 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol

3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol (PubChem CID 106958612) has the molecular formula C8H14ClN3O2 and a molecular weight of 219.67 g/mol. Its IUPAC name is 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
PubChem CID106958612
Molecular FormulaC8H14ClN3O2
Molecular Weight219.67 g/mol
Exact Mass219.08
IUPAC Name3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
SMILESCCN(CCCO)c1nnc(CCl)o1
InChIInChI=1S/C8H14ClN3O2/c1-2-12(4-3-5-13)8-11-10-7(6-9)14-8/h13H,2-6H2,1H3
InChIKeyMAJLGBIHMDSURK-UHFFFAOYSA-N
XLogP1.02
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol?
The IUPAC name of 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol (CID 106958612) is 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol?
The canonical SMILES for 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol is CCN(CCCO)c1nnc(CCl)o1.
What is the InChIKey of 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol?
The InChIKey is MAJLGBIHMDSURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3O2/c1-2-12(4-3-5-13)8-11-10-7(6-9)14-8/h13H,2-6H2,1H3.
What are the key properties of 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol?
3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol has a molecular weight of 219.67 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol is sourced from PubChem (CID 106958612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).