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

C12H22ClN3O — CID 106958769

IUPAC5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NCC(C(C)C)C(C)C)o1
InChIInChI=1S/C12H22ClN3O/c1-7(2)10(8(3)4)6-14-12-16-15-11(17-12)9(5)13/h7-10H,6H2,1-5H3,(H,14,16)
InChIKeyRNVXMXDVYGXYAY-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.71
Rot. Bonds6

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

5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958769) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958769
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NCC(C(C)C)C(C)C)o1
InChIInChI=1S/C12H22ClN3O/c1-7(2)10(8(3)4)6-14-12-16-15-11(17-12)9(5)13/h7-10H,6H2,1-5H3,(H,14,16)
InChIKeyRNVXMXDVYGXYAY-UHFFFAOYSA-N
XLogP3.71
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-N-(2-cyclopropylpropyl)-1,3,4-oxadiazol-2-amine
CID 106958531
5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine
CID 106958884
N-tert-butyl-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956306
5-(1-chloroethyl)-N-decyl-1,3,4-oxadiazol-2-amine
CID 106958258
5-(1-chloroethyl)-N-(2-cyclopropylethyl)-1,3,4-oxadiazol-2-amine
CID 106958030
5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958501
5-(1-chloroethyl)-N-(2-ethylsulfinylethyl)-1,3,4-oxadiazol-2-amine
CID 106958642
5-(1-aminoethyl)-N-(2,3-dimethylbutyl)-1,3,4-oxadiazol-2-amine
CID 106962258
5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106957939
5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106959213
5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106958045
5-(1-chloroethyl)-N-(2-pyridin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106956807

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine (CID 106958769) is 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(NCC(C(C)C)C(C)C)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is RNVXMXDVYGXYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-7(2)10(8(3)4)6-14-12-16-15-11(17-12)9(5)13/h7-10H,6H2,1-5H3,(H,14,16).
What are the key properties of 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 259.78 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).