3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole

C16H22N2O — CID 59395695

IUPAC3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CCCC(C)(C)C)no2)c1
InChIInChI=1S/C16H22N2O/c1-12-7-5-8-13(11-12)15-17-14(18-19-15)9-6-10-16(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3
InChIKeyWSDZYQBLGHXBJU-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.41
Rot. Bonds4

About 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole

3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 59395695) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID59395695
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CCCC(C)(C)C)no2)c1
InChIInChI=1S/C16H22N2O/c1-12-7-5-8-13(11-12)15-17-14(18-19-15)9-6-10-16(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3
InChIKeyWSDZYQBLGHXBJU-UHFFFAOYSA-N
XLogP4.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079264
N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133730
1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 71823766
3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326505
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
CID 42691823
(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 79420529
N,3-dimethyl-N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53055948
3-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133725
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61035214
2-[3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63892975

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 59395695) is 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(CCCC(C)(C)C)no2)c1.
What is the InChIKey of 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is WSDZYQBLGHXBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-7-5-8-13(11-12)15-17-14(18-19-15)9-6-10-16(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3.
What are the key properties of 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 258.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 59395695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).