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

C16H20ClN3O — CID 65392148

IUPAC3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1(C)CCC(c2noc(-c3ccc(N)cc3Cl)n2)CC1
InChIInChI=1S/C16H20ClN3O/c1-16(2)7-5-10(6-8-16)14-19-15(21-20-14)12-4-3-11(18)9-13(12)17/h3-4,9-10H,5-8,18H2,1-2H3
InChIKeyMRCMHCFVHIOQEU-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.66
Rot. Bonds2

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

3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65392148) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65392148
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1(C)CCC(c2noc(-c3ccc(N)cc3Cl)n2)CC1
InChIInChI=1S/C16H20ClN3O/c1-16(2)7-5-10(6-8-16)14-19-15(21-20-14)12-4-3-11(18)9-13(12)17/h3-4,9-10H,5-8,18H2,1-2H3
InChIKeyMRCMHCFVHIOQEU-UHFFFAOYSA-N
XLogP4.66
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.66
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

3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621088
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811681
2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 65391547
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65389774
4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107925252
4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885770
4-chloro-3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65412866
2-chloro-6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 112707854
4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
CID 113281173
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
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 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65392148) is 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is CC1(C)CCC(c2noc(-c3ccc(N)cc3Cl)n2)CC1.
What is the InChIKey of 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is MRCMHCFVHIOQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-16(2)7-5-10(6-8-16)14-19-15(21-20-14)12-4-3-11(18)9-13(12)17/h3-4,9-10H,5-8,18H2,1-2H3.
What are the key properties of 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 305.81 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65392148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).