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

C12H14N4O4 — CID 62072142

IUPAC3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCOc1ccc(-c2nnc(CCCN)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-19-10-5-4-8(7-9(10)16(17)18)12-15-14-11(20-12)3-2-6-13/h4-5,7H,2-3,6,13H2,1H3
InChIKeyOAGBBTURTQMOEX-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.54
Rot. Bonds6

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

3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62072142) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62072142
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCOc1ccc(-c2nnc(CCCN)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-19-10-5-4-8(7-9(10)16(17)18)12-15-14-11(20-12)3-2-6-13/h4-5,7H,2-3,6,13H2,1H3
InChIKeyOAGBBTURTQMOEX-UHFFFAOYSA-N
XLogP1.54
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62139036
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
1-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035005
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 82131894
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55035144
3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63659870
N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62137793

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62072142) is 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is COc1ccc(-c2nnc(CCCN)o2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is OAGBBTURTQMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-19-10-5-4-8(7-9(10)16(17)18)12-15-14-11(20-12)3-2-6-13/h4-5,7H,2-3,6,13H2,1H3.
What are the key properties of 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 278.27 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62072142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).