5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine

C13H16ClN3O — CID 114250926

IUPAC5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCc1cc(Nc2nnc(CCCl)o2)ccc1C
InChIInChI=1S/C13H16ClN3O/c1-3-10-8-11(5-4-9(10)2)15-13-17-16-12(18-13)6-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyVWNIWUXAPWCKJD-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.47
Rot. Bonds5

About 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 114250926) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID114250926
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCc1cc(Nc2nnc(CCCl)o2)ccc1C
InChIInChI=1S/C13H16ClN3O/c1-3-10-8-11(5-4-9(10)2)15-13-17-16-12(18-13)6-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyVWNIWUXAPWCKJD-UHFFFAOYSA-N
XLogP3.47
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.47
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

N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 107581526
4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid
CID 110456314
5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106956528
5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957914
N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958287
5-(2-chloroethyl)-N-(2-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956442
5-(2-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956629
N-(4-bromo-2-chlorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956559
N-(4-fluoro-3-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960566
N-(3-chloro-4-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966235
5-[2-(2-methylphenyl)ethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 142315863

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine (CID 114250926) is 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine is CCc1cc(Nc2nnc(CCCl)o2)ccc1C.
What is the InChIKey of 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is VWNIWUXAPWCKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-10-8-11(5-4-9(10)2)15-13-17-16-12(18-13)6-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 265.74 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 114250926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).