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

C11H20ClN3O — CID 106957361

IUPAC5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)CC(C)(C)Nc1nnc(CCl)o1
InChIInChI=1S/C11H20ClN3O/c1-10(2,3)7-11(4,5)13-9-15-14-8(6-12)16-9/h6-7H2,1-5H3,(H,13,15)
InChIKeyFISLNGXDDMRMME-UHFFFAOYSA-N
MW245.75 g/mol
LogP3.44
Rot. Bonds4

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

5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957361) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106957361
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)CC(C)(C)Nc1nnc(CCl)o1
InChIInChI=1S/C11H20ClN3O/c1-10(2,3)7-11(4,5)13-9-15-14-8(6-12)16-9/h6-7H2,1-5H3,(H,13,15)
InChIKeyFISLNGXDDMRMME-UHFFFAOYSA-N
XLogP3.44
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.44
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-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine (CID 106957361) is 5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine is CC(C)(C)CC(C)(C)Nc1nnc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is FISLNGXDDMRMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-10(2,3)7-11(4,5)13-9-15-14-8(6-12)16-9/h6-7H2,1-5H3,(H,13,15).
What are the key properties of 5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 245.75 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).