3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C14H18N4O3 — CID 63351213

IUPAC3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(C)C(N)Cc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C14H18N4O3/c1-14(2,3)11(15)8-12-16-13(17-21-12)9-6-4-5-7-10(9)18(19)20/h4-7,11H,8,15H2,1-3H3
InChIKeyMVVMCJPOHKHDST-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.56
Rot. Bonds4

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

3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63351213) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63351213
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(C)C(N)Cc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C14H18N4O3/c1-14(2,3)11(15)8-12-16-13(17-21-12)9-6-4-5-7-10(9)18(19)20/h4-7,11H,8,15H2,1-3H3
InChIKeyMVVMCJPOHKHDST-UHFFFAOYSA-N
XLogP2.56
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.56
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

5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847240
2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62048144
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904122
1-cyclopropyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64668290
2,2,2-trifluoro-N-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79262457
3,3-dimethyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63348786
2-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436119
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204
3,3-dimethyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347365
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole
CID 102655424

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63351213) is 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(C)(C)C(N)Cc1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is MVVMCJPOHKHDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-14(2,3)11(15)8-12-16-13(17-21-12)9-6-4-5-7-10(9)18(19)20/h4-7,11H,8,15H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63351213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).