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

C10H18ClN3O — CID 106958380

IUPAC5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCC(CNc1nnc(CCl)o1)C(C)(C)C
InChIInChI=1S/C10H18ClN3O/c1-7(10(2,3)4)6-12-9-14-13-8(5-11)15-9/h7H,5-6H2,1-4H3,(H,12,14)
InChIKeyCSGFBKSLHBYEJG-UHFFFAOYSA-N
MW231.73 g/mol
LogP2.90
Rot. Bonds4

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

5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958380) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958380
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCC(CNc1nnc(CCl)o1)C(C)(C)C
InChIInChI=1S/C10H18ClN3O/c1-7(10(2,3)4)6-12-9-14-13-8(5-11)15-9/h7H,5-6H2,1-4H3,(H,12,14)
InChIKeyCSGFBKSLHBYEJG-UHFFFAOYSA-N
XLogP2.90
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
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 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine (CID 106958380) is 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine is CC(CNc1nnc(CCl)o1)C(C)(C)C.
What is the InChIKey of 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is CSGFBKSLHBYEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-7(10(2,3)4)6-12-9-14-13-8(5-11)15-9/h7H,5-6H2,1-4H3,(H,12,14).
What are the key properties of 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 231.73 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).