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

C11H12N4O3 — CID 106395819

IUPACN-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESO=[N+]([O-])c1ccc(CNCCc2ncon2)cc1
InChIInChI=1S/C11H12N4O3/c16-15(17)10-3-1-9(2-4-10)7-12-6-5-11-13-8-18-14-11/h1-4,8,12H,5-7H2
InChIKeyAIAIBDZZXSXECY-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.31
Rot. Bonds6

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

N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 106395819) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID106395819
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESO=[N+]([O-])c1ccc(CNCCc2ncon2)cc1
InChIInChI=1S/C11H12N4O3/c16-15(17)10-3-1-9(2-4-10)7-12-6-5-11-13-8-18-14-11/h1-4,8,12H,5-7H2
InChIKeyAIAIBDZZXSXECY-UHFFFAOYSA-N
XLogP1.31
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.31
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-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
5-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 113253354
2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 106404427
2-(1,2,4-oxadiazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 106395418
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396362
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 107911464
1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106398975
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (CID 106395819) is N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is O=[N+]([O-])c1ccc(CNCCc2ncon2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is AIAIBDZZXSXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c16-15(17)10-3-1-9(2-4-10)7-12-6-5-11-13-8-18-14-11/h1-4,8,12H,5-7H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 248.24 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 106395819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).