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

C16H22N4O3 — CID 119138675

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2nc(C(C)(C)C)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-10-6-7-12(8-13(10)20(21)22)9-17-11(2)14-18-15(19-23-14)16(3,4)5/h6-8,11,17H,9H2,1-5H3
InChIKeyBAPSJLUKJCDCFX-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.43
Rot. Bonds5

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

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine (PubChem CID 119138675) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
PubChem CID119138675
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2nc(C(C)(C)C)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-10-6-7-12(8-13(10)20(21)22)9-17-11(2)14-18-15(19-23-14)16(3,4)5/h6-8,11,17H,9H2,1-5H3
InChIKeyBAPSJLUKJCDCFX-UHFFFAOYSA-N
XLogP3.43
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 119128345
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43223478
1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine
CID 119138814
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
N-[(4-bromo-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104773371
N-[(4-methyl-3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 91647369
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methoxyphenyl)phenyl]methyl]ethanamine
CID 119138687
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
CID 111422148
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine (CID 119138675) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine is Cc1ccc(CNC(C)c2nc(C(C)(C)C)no2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine?
The InChIKey is BAPSJLUKJCDCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10-6-7-12(8-13(10)20(21)22)9-17-11(2)14-18-15(19-23-14)16(3,4)5/h6-8,11,17H,9H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine has a molecular weight of 318.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 119138675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).