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

C16H20IN3O — CID 65391547

IUPAC2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
SMILESCC1(C)CCC(c2noc(-c3cc(I)ccc3N)n2)CC1
InChIInChI=1S/C16H20IN3O/c1-16(2)7-5-10(6-8-16)14-19-15(21-20-14)12-9-11(17)3-4-13(12)18/h3-4,9-10H,5-8,18H2,1-2H3
InChIKeyLJFOBJXUIWJDCD-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.61
Rot. Bonds2

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

2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline (PubChem CID 65391547) has the molecular formula C16H20IN3O and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline.

Molecular Properties

Compound Name2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
PubChem CID65391547
Molecular FormulaC16H20IN3O
Molecular Weight397.26 g/mol
Exact Mass397.07
IUPAC Name2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
SMILESCC1(C)CCC(c2noc(-c3cc(I)ccc3N)n2)CC1
InChIInChI=1S/C16H20IN3O/c1-16(2)7-5-10(6-8-16)14-19-15(21-20-14)12-9-11(17)3-4-13(12)18/h3-4,9-10H,5-8,18H2,1-2H3
InChIKeyLJFOBJXUIWJDCD-UHFFFAOYSA-N
XLogP4.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65389774
3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392148
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811681
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
CID 80609645
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65329788
4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885770
4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701426
4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63111122
3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)naphthalen-2-amine
CID 60921785
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 65390159
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770746

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline?
The IUPAC name of 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline (CID 65391547) is 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline.
What is the SMILES notation for 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline?
The canonical SMILES for 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline is CC1(C)CCC(c2noc(-c3cc(I)ccc3N)n2)CC1.
What is the InChIKey of 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline?
The InChIKey is LJFOBJXUIWJDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3O/c1-16(2)7-5-10(6-8-16)14-19-15(21-20-14)12-9-11(17)3-4-13(12)18/h3-4,9-10H,5-8,18H2,1-2H3.
What are the key properties of 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline?
2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline has a molecular weight of 397.26 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline is sourced from PubChem (CID 65391547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).