4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline

C16H21N3O — CID 107180522

IUPAC4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC1(C)CCCCC1c1nc(-c2ccc(N)cc2)no1
InChIInChI=1S/C16H21N3O/c1-16(2)10-4-3-5-13(16)15-18-14(19-20-15)11-6-8-12(17)9-7-11/h6-9,13H,3-5,10,17H2,1-2H3
InChIKeyPJCVIILDBURNQE-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.00
Rot. Bonds2

About 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline

4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 107180522) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID107180522
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC1(C)CCCCC1c1nc(-c2ccc(N)cc2)no1
InChIInChI=1S/C16H21N3O/c1-16(2)10-4-3-5-13(16)15-18-14(19-20-15)11-6-8-12(17)9-7-11/h6-9,13H,3-5,10,17H2,1-2H3
InChIKeyPJCVIILDBURNQE-UHFFFAOYSA-N
XLogP4.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine
CID 120838725
5-(2,2-dimethylcyclopentyl)-1,2,4-oxadiazol-3-amine
CID 107182962
3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103837281
2-[5-(2,2-dimethylcyclopentyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107182911
4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 78953395
5-(2,2-dimethylcyclopentyl)-3-(2-propyl-1,3-oxazol-4-yl)-1,2,4-oxadiazole
CID 139002646
ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate
CID 107183018
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63347506
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762337
2-[3-[6-(benzimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-methylcyclohexan-1-amine;hydrochloride
CID 120840066

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline (CID 107180522) is 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline is CC1(C)CCCCC1c1nc(-c2ccc(N)cc2)no1.
What is the InChIKey of 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is PJCVIILDBURNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)10-4-3-5-13(16)15-18-14(19-20-15)11-6-8-12(17)9-7-11/h6-9,13H,3-5,10,17H2,1-2H3.
What are the key properties of 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline?
4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 271.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 107180522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).