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

C13H16ClN3O — CID 106959040

IUPAC5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)c1ccc(Nc2nnc(C(C)Cl)o2)cc1
InChIInChI=1S/C13H16ClN3O/c1-8(2)10-4-6-11(7-5-10)15-13-17-16-12(18-13)9(3)14/h4-9H,1-3H3,(H,15,17)
InChIKeyYFFJHVBMMVYWLK-UHFFFAOYSA-N
MW265.74 g/mol
LogP4.24
Rot. Bonds4

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

5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106959040) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106959040
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)c1ccc(Nc2nnc(C(C)Cl)o2)cc1
InChIInChI=1S/C13H16ClN3O/c1-8(2)10-4-6-11(7-5-10)15-13-17-16-12(18-13)9(3)14/h4-9H,1-3H3,(H,15,17)
InChIKeyYFFJHVBMMVYWLK-UHFFFAOYSA-N
XLogP4.24
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.24
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-(methylamino)ethyl]-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966724
5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
CID 106957474
2-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103436488
N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956627
N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957945
5-[(cyclopropylamino)methyl]-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966723
5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106958965
5-(1-chloroethyl)-N-(2-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 107605220
N-(4-bromo-2-chlorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956558
5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956414
1-N,4-N-bis(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 71359938
5-(1-aminoethyl)-N-phenyl-1,3,4-oxadiazol-2-amine
CID 103846511

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine (CID 106959040) is 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine is CC(C)c1ccc(Nc2nnc(C(C)Cl)o2)cc1.
What is the InChIKey of 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is YFFJHVBMMVYWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-8(2)10-4-6-11(7-5-10)15-13-17-16-12(18-13)9(3)14/h4-9H,1-3H3,(H,15,17).
What are the key properties of 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 265.74 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106959040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).