5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine

C10H18ClN3O — CID 106958121

IUPAC5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCCC(C)CN(CC)c1nnc(CCl)o1
InChIInChI=1S/C10H18ClN3O/c1-4-8(3)7-14(5-2)10-13-12-9(6-11)15-10/h8H,4-7H2,1-3H3
InChIKeyTXKNHYKWZQMYPM-UHFFFAOYSA-N
MW231.73 g/mol
LogP2.68
Rot. Bonds6

About 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine

5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958121) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958121
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCCC(C)CN(CC)c1nnc(CCl)o1
InChIInChI=1S/C10H18ClN3O/c1-4-8(3)7-14(5-2)10-13-12-9(6-11)15-10/h8H,4-7H2,1-3H3
InChIKeyTXKNHYKWZQMYPM-UHFFFAOYSA-N
XLogP2.68
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106956824
3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
CID 106958612
5-(aminomethyl)-N-methyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine
CID 106968810
6-(chloromethyl)-N-ethyl-N-(2-methylbutyl)pyridazin-3-amine
CID 79481764
5-(chloromethyl)-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106958149
5-(chloromethyl)-N-ethyl-N-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956951
5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957668
2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 53440894
4-[ethyl(2-methylbutyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136958004
5-[(tert-butylamino)methyl]-N,N-diethyl-1,3,4-oxadiazol-2-amine
CID 106967540
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106969622
5-chloro-N-ethyl-N-(2-methylbutyl)pyrimidin-2-amine
CID 133356912

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine (CID 106958121) is 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine is CCC(C)CN(CC)c1nnc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is TXKNHYKWZQMYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-4-8(3)7-14(5-2)10-13-12-9(6-11)15-10/h8H,4-7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 231.73 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).