1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol

C9H16ClN3O3 — CID 106957421

IUPAC1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1nnc(CCCl)o1
InChIInChI=1S/C9H16ClN3O3/c1-13(5-7(14)6-15-2)9-12-11-8(16-9)3-4-10/h7,14H,3-6H2,1-2H3
InChIKeyGPZJKCXFKHFKNJ-UHFFFAOYSA-N
MW249.70 g/mol
LogP0.29
Rot. Bonds7

About 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol

1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol (PubChem CID 106957421) has the molecular formula C9H16ClN3O3 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol
PubChem CID106957421
Molecular FormulaC9H16ClN3O3
Molecular Weight249.70 g/mol
Exact Mass249.09
IUPAC Name1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1nnc(CCCl)o1
InChIInChI=1S/C9H16ClN3O3/c1-13(5-7(14)6-15-2)9-12-11-8(16-9)3-4-10/h7,14H,3-6H2,1-2H3
InChIKeyGPZJKCXFKHFKNJ-UHFFFAOYSA-N
XLogP0.29
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol with MolForge

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Related Compounds

5-(2-chloroethyl)-N-(2,3-dimethoxypropyl)-1,3,4-oxadiazol-2-amine
CID 105716631
2-[[5-(1-Chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106956825
2-[[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106956826
2-[[5-(1-Chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]ethanol
CID 106956828
2-[[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]ethanol
CID 106956829
2-[Butyl-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 106956989
2-[Butyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 106956990
2-[[5-(1-Chloroethyl)-1,3,4-oxadiazol-2-yl]-propylamino]ethanol
CID 106957047
2-[[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-propylamino]ethanol
CID 106957048
5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
CID 106957127
5-(2-chloroethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)-1,3,4-oxadiazol-2-amine
CID 106957138
2-[[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-pentan-3-ylamino]ethanol
CID 106957256

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol (CID 106957421) is 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol is COCC(O)CN(C)c1nnc(CCCl)o1.
What is the InChIKey of 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol?
The InChIKey is GPZJKCXFKHFKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O3/c1-13(5-7(14)6-15-2)9-12-11-8(16-9)3-4-10/h7,14H,3-6H2,1-2H3.
What are the key properties of 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol?
1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol has a molecular weight of 249.70 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 106957421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).