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

C13H16N4O3 — CID 62344160

IUPACN-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(CNC(C)C)no1
InChIInChI=1S/C13H16N4O3/c1-8(2)14-7-12-15-13(20-16-12)11-6-10(17(18)19)5-4-9(11)3/h4-6,8,14H,7H2,1-3H3
InChIKeyDUUPHDKSEIRCCJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.45
Rot. Bonds5

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

N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 62344160) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID62344160
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(CNC(C)C)no1
InChIInChI=1S/C13H16N4O3/c1-8(2)14-7-12-15-13(20-16-12)11-6-10(17(18)19)5-4-9(11)3/h4-6,8,14H,7H2,1-3H3
InChIKeyDUUPHDKSEIRCCJ-UHFFFAOYSA-N
XLogP2.45
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 62344160) is N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is Cc1ccc([N+](=O)[O-])cc1-c1nc(CNC(C)C)no1.
What is the InChIKey of N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is DUUPHDKSEIRCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(2)14-7-12-15-13(20-16-12)11-6-10(17(18)19)5-4-9(11)3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 62344160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).