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

C9H16ClN3O2 — CID 106958613

IUPAC3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
SMILESCCN(CCCO)c1nnc(C(C)Cl)o1
InChIInChI=1S/C9H16ClN3O2/c1-3-13(5-4-6-14)9-12-11-8(15-9)7(2)10/h7,14H,3-6H2,1-2H3
InChIKeyLYZHXKHJFRHPIG-UHFFFAOYSA-N
MW233.70 g/mol
LogP1.58
Rot. Bonds6

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

3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol (PubChem CID 106958613) has the molecular formula C9H16ClN3O2 and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
PubChem CID106958613
Molecular FormulaC9H16ClN3O2
Molecular Weight233.70 g/mol
Exact Mass233.09
IUPAC Name3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
SMILESCCN(CCCO)c1nnc(C(C)Cl)o1
InChIInChI=1S/C9H16ClN3O2/c1-3-13(5-4-6-14)9-12-11-8(15-9)7(2)10/h7,14H,3-6H2,1-2H3
InChIKeyLYZHXKHJFRHPIG-UHFFFAOYSA-N
XLogP1.58
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 106956989
3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
CID 106958612
2-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107495556
N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106958895
2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106956824
3-[[5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-propan-2-ylamino]propan-1-ol
CID 106960095
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106969622
5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine
CID 106958009
2-[[5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-yl]-methylamino]ethanol
CID 106969645
2-(1-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513036
5-(1-chloroethyl)-N-(cyclopropylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956840
1-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol
CID 106957420

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol?
The IUPAC name of 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol (CID 106958613) is 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol?
The canonical SMILES for 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol is CCN(CCCO)c1nnc(C(C)Cl)o1.
What is the InChIKey of 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol?
The InChIKey is LYZHXKHJFRHPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2/c1-3-13(5-4-6-14)9-12-11-8(15-9)7(2)10/h7,14H,3-6H2,1-2H3.
What are the key properties of 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol?
3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol has a molecular weight of 233.70 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol is sourced from PubChem (CID 106958613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).