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

C14H18N4O3 — CID 63348649

IUPACN-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCC(c1nc(-c2cccc([N+](=O)[O-])c2)no1)C(C)NC
InChIInChI=1S/C14H18N4O3/c1-4-12(9(2)15-3)14-16-13(17-21-14)10-6-5-7-11(8-10)18(19)20/h5-9,12,15H,4H2,1-3H3
InChIKeyIPDXICLCHUPXTL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.75
Rot. Bonds6

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

N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 63348649) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound NameN-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID63348649
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCC(c1nc(-c2cccc([N+](=O)[O-])c2)no1)C(C)NC
InChIInChI=1S/C14H18N4O3/c1-4-12(9(2)15-3)14-16-13(17-21-14)10-6-5-7-11(8-10)18(19)20/h5-9,12,15H,4H2,1-3H3
InChIKeyIPDXICLCHUPXTL-UHFFFAOYSA-N
XLogP2.75
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.75
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

3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348340
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348439
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 91634962
N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62595787
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
CID 174465650
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 63347489
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 63348649) is N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCC(c1nc(-c2cccc([N+](=O)[O-])c2)no1)C(C)NC.
What is the InChIKey of N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is IPDXICLCHUPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-12(9(2)15-3)14-16-13(17-21-14)10-6-5-7-11(8-10)18(19)20/h5-9,12,15H,4H2,1-3H3.
What are the key properties of N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 63348649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).