N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine

C9H16ClN3O — CID 106958895

IUPACN-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCCCCN(C)c1nnc(C(C)Cl)o1
InChIInChI=1S/C9H16ClN3O/c1-4-5-6-13(3)9-12-11-8(14-9)7(2)10/h7H,4-6H2,1-3H3
InChIKeyZLNUOYRNFFXGAX-UHFFFAOYSA-N
MW217.70 g/mol
LogP2.61
Rot. Bonds5

About N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine

N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 106958895) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID106958895
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC NameN-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCCCCN(C)c1nnc(C(C)Cl)o1
InChIInChI=1S/C9H16ClN3O/c1-4-5-6-13(3)9-12-11-8(14-9)7(2)10/h7H,4-6H2,1-3H3
InChIKeyZLNUOYRNFFXGAX-UHFFFAOYSA-N
XLogP2.61
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine (CID 106958895) is N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine is CCCCN(C)c1nnc(C(C)Cl)o1.
What is the InChIKey of N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is ZLNUOYRNFFXGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-4-5-6-13(3)9-12-11-8(14-9)7(2)10/h7H,4-6H2,1-3H3.
What are the key properties of N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine?
N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 217.70 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).