5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine

C9H16ClN3O2 — CID 106957996

IUPAC5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCOCCC(C)Nc1nnc(C(C)Cl)o1
InChIInChI=1S/C9H16ClN3O2/c1-6(4-5-14-3)11-9-13-12-8(15-9)7(2)10/h6-7H,4-5H2,1-3H3,(H,11,13)
InChIKeyKHWFRMDMUOLIMP-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.21
Rot. Bonds6

About 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957996) has the molecular formula C9H16ClN3O2 and a molecular weight of 233.70 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106957996
Molecular FormulaC9H16ClN3O2
Molecular Weight233.70 g/mol
Exact Mass233.09
IUPAC Name5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCOCCC(C)Nc1nnc(C(C)Cl)o1
InChIInChI=1S/C9H16ClN3O2/c1-6(4-5-14-3)11-9-13-12-8(15-9)7(2)10/h6-7H,4-5H2,1-3H3,(H,11,13)
InChIKeyKHWFRMDMUOLIMP-UHFFFAOYSA-N
XLogP2.21
TPSA60.18 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 ≤ 52.21
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 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine (CID 106957996) is 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine is COCCC(C)Nc1nnc(C(C)Cl)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is KHWFRMDMUOLIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2/c1-6(4-5-14-3)11-9-13-12-8(15-9)7(2)10/h6-7H,4-5H2,1-3H3,(H,11,13).
What are the key properties of 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 233.70 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).