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

C14H16N4O3 — CID 63352555

IUPAC1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(CC(N)C2CC2)n1
InChIInChI=1S/C14H16N4O3/c1-8-2-5-10(18(19)20)6-11(8)14-16-13(21-17-14)7-12(15)9-3-4-9/h2,5-6,9,12H,3-4,7,15H2,1H3
InChIKeyDKFSJWJFJNUUIA-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.23
Rot. Bonds5

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

1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 63352555) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID63352555
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(CC(N)C2CC2)n1
InChIInChI=1S/C14H16N4O3/c1-8-2-5-10(18(19)20)6-11(8)14-16-13(21-17-14)7-12(15)9-3-4-9/h2,5-6,9,12H,3-4,7,15H2,1H3
InChIKeyDKFSJWJFJNUUIA-UHFFFAOYSA-N
XLogP2.23
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.23
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

1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345612
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
1-cyclopropyl-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 55200681
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanamine
CID 103084091
1-cyclopropyl-2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107502112
3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79371051
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
CID 63352508
3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55096432

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 63352555) is 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is Cc1ccc([N+](=O)[O-])cc1-c1noc(CC(N)C2CC2)n1.
What is the InChIKey of 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is DKFSJWJFJNUUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-2-5-10(18(19)20)6-11(8)14-16-13(21-17-14)7-12(15)9-3-4-9/h2,5-6,9,12H,3-4,7,15H2,1H3.
What are the key properties of 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 288.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 63352555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).