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

C12H14N4O4 — CID 62139036

IUPACN-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2ccc(OC)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H14N4O4/c1-3-13-7-11-14-15-12(20-11)8-4-5-10(19-2)9(6-8)16(17)18/h4-6,13H,3,7H2,1-2H3
InChIKeyVHPIQJYYKFIKPS-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.76
Rot. Bonds6

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

N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 62139036) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID62139036
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2ccc(OC)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H14N4O4/c1-3-13-7-11-14-15-12(20-11)8-4-5-10(19-2)9(6-8)16(17)18/h4-6,13H,3,7H2,1-2H3
InChIKeyVHPIQJYYKFIKPS-UHFFFAOYSA-N
XLogP1.76
TPSA103.32 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 ≤ 51.76
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'}

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Related Compounds

3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62072142
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
1-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035005
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137203
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288273
N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62137793
2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163085
N-[[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81285040
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 62139036) is N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(-c2ccc(OC)c([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is VHPIQJYYKFIKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-13-7-11-14-15-12(20-11)8-4-5-10(19-2)9(6-8)16(17)18/h4-6,13H,3,7H2,1-2H3.
What are the key properties of N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 278.27 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 62139036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).