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

C14H18N4O3 — CID 62137793

IUPACN-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCNCCCc1nnc(-c2ccc([N+](=O)[O-])c(C)c2)o1
InChIInChI=1S/C14H18N4O3/c1-3-15-8-4-5-13-16-17-14(21-13)11-6-7-12(18(19)20)10(2)9-11/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyFESYMZLFUJYUHK-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.50
Rot. Bonds7

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

N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62137793) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62137793
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCNCCCc1nnc(-c2ccc([N+](=O)[O-])c(C)c2)o1
InChIInChI=1S/C14H18N4O3/c1-3-15-8-4-5-13-16-17-14(21-13)11-6-7-12(18(19)20)10(2)9-11/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyFESYMZLFUJYUHK-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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

N-ethyl-3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63211469
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107952642
3-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 63195140
N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162907
N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62139036
3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 113396982
2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 43513385
3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62072142
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2727706
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62137793) is N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is CCNCCCc1nnc(-c2ccc([N+](=O)[O-])c(C)c2)o1.
What is the InChIKey of N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is FESYMZLFUJYUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-15-8-4-5-13-16-17-14(21-13)11-6-7-12(18(19)20)10(2)9-11/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 290.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62137793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).