3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine

C14H18N4O3 — CID 61324872

IUPAC3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(-c2c(C)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H18N4O3/c1-4-14(15,5-2)13-16-12(21-17-13)11-9(3)7-6-8-10(11)18(19)20/h6-8H,4-5,15H2,1-3H3
InChIKeyJMMUVORRVXTWDE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.93
Rot. Bonds5

About 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine

3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine (PubChem CID 61324872) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
PubChem CID61324872
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(-c2c(C)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H18N4O3/c1-4-14(15,5-2)13-16-12(21-17-13)11-9(3)7-6-8-10(11)18(19)20/h6-8H,4-5,15H2,1-3H3
InChIKeyJMMUVORRVXTWDE-UHFFFAOYSA-N
XLogP2.93
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636560
3-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61324868
5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62945288
3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326505
3-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326318
3-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 62920645
1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 63659524
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61325906
3-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326086
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137203
5-(2-methyl-6-nitrophenyl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole
CID 71497917
2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 104784380

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The IUPAC name of 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine (CID 61324872) is 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine.
What is the SMILES notation for 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The canonical SMILES for 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine is CCC(N)(CC)c1noc(-c2c(C)cccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The InChIKey is JMMUVORRVXTWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-14(15,5-2)13-16-12(21-17-13)11-9(3)7-6-8-10(11)18(19)20/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine has a molecular weight of 290.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine is sourced from PubChem (CID 61324872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).