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

C14H18N4O3 — CID 62138573

IUPAC3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H18N4O3/c1-10(2)15-8-4-7-13-16-17-14(21-13)11-5-3-6-12(9-11)18(19)20/h3,5-6,9-10,15H,4,7-8H2,1-2H3
InChIKeyFAJLEUVPTBETSZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.58
Rot. Bonds7

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

3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 62138573) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID62138573
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H18N4O3/c1-10(2)15-8-4-7-13-16-17-14(21-13)11-5-3-6-12(9-11)18(19)20/h3,5-6,9-10,15H,4,7-8H2,1-2H3
InChIKeyFAJLEUVPTBETSZ-UHFFFAOYSA-N
XLogP2.58
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 62138740
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60849764
N-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62163805
3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 79206312
3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 63211515
3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107993066
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62136931
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine
CID 106886933

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 62138573) is 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1nnc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is FAJLEUVPTBETSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10(2)15-8-4-7-13-16-17-14(21-13)11-5-3-6-12(9-11)18(19)20/h3,5-6,9-10,15H,4,7-8H2,1-2H3.
What are the key properties of 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 290.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62138573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).