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

C12H14N4O3 — CID 107911464

IUPACN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCc1nc(CNCCc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C12H14N4O3/c1-9-14-12(15-19-9)8-13-7-6-10-2-4-11(5-3-10)16(17)18/h2-5,13H,6-8H2,1H3
InChIKeyUNLIXRUDFJLSHW-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.62
Rot. Bonds6

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

N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 107911464) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine
PubChem CID107911464
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCc1nc(CNCCc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C12H14N4O3/c1-9-14-12(15-19-9)8-13-7-6-10-2-4-11(5-3-10)16(17)18/h2-5,13H,6-8H2,1H3
InChIKeyUNLIXRUDFJLSHW-UHFFFAOYSA-N
XLogP1.62
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.62
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-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine
CID 114015020
1-(4-ethylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721561
[4-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]phenyl]methanol
CID 114186023
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550
N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395819
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine
CID 103703230
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 114186343
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 106415872
N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 106833818

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine (CID 107911464) is N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine is Cc1nc(CNCCc2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is UNLIXRUDFJLSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-9-14-12(15-19-9)8-13-7-6-10-2-4-11(5-3-10)16(17)18/h2-5,13H,6-8H2,1H3.
What are the key properties of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine?
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 262.27 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 107911464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).