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

C16H22N4O — CID 107811681

IUPAC5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESCC1(C)CCC(c2noc(-c3cc(N)cc(N)c3)n2)CC1
InChIInChI=1S/C16H22N4O/c1-16(2)5-3-10(4-6-16)14-19-15(21-20-14)11-7-12(17)9-13(18)8-11/h7-10H,3-6,17-18H2,1-2H3
InChIKeyMNIITBTUDGMKFV-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.58
Rot. Bonds2

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

5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107811681) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
PubChem CID107811681
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESCC1(C)CCC(c2noc(-c3cc(N)cc(N)c3)n2)CC1
InChIInChI=1S/C16H22N4O/c1-16(2)5-3-10(4-6-16)14-19-15(21-20-14)11-7-12(17)9-13(18)8-11/h7-10H,3-6,17-18H2,1-2H3
InChIKeyMNIITBTUDGMKFV-UHFFFAOYSA-N
XLogP3.58
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392148
5-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811688
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-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885770
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770746
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 65390159
2,6-dichloro-4-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)aniline
CID 82830646
(1S)-1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899801
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 64982375
2-bromo-4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 65391085
3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115997583

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (CID 107811681) is 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is CC1(C)CCC(c2noc(-c3cc(N)cc(N)c3)n2)CC1.
What is the InChIKey of 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is MNIITBTUDGMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-16(2)5-3-10(4-6-16)14-19-15(21-20-14)11-7-12(17)9-13(18)8-11/h7-10H,3-6,17-18H2,1-2H3.
What are the key properties of 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 286.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107811681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).