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

C12H13N3O — CID 62536508

IUPAC2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESNc1ccccc1Cc1nc(C2CC2)no1
InChIInChI=1S/C12H13N3O/c13-10-4-2-1-3-9(10)7-11-14-12(15-16-11)8-5-6-8/h1-4,8H,5-7,13H2
InChIKeyXZNFYYDIYVMKNU-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.12
Rot. Bonds3

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

2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 62536508) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID62536508
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESNc1ccccc1Cc1nc(C2CC2)no1
InChIInChI=1S/C12H13N3O/c13-10-4-2-1-3-9(10)7-11-14-12(15-16-11)8-5-6-8/h1-4,8H,5-7,13H2
InChIKeyXZNFYYDIYVMKNU-UHFFFAOYSA-N
XLogP2.12
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535937
[2-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]methanamine
CID 81317921
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65353536
N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90562273
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740545
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 82471262
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536700
3-cyclopropyl-5-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
CID 154748359
[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 54959648
2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273796
2-[5-[(2-aminophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827027
N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-fluorobenzenesulfonamide
CID 90562308

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 62536508) is 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline is Nc1ccccc1Cc1nc(C2CC2)no1.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is XZNFYYDIYVMKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-10-4-2-1-3-9(10)7-11-14-12(15-16-11)8-5-6-8/h1-4,8H,5-7,13H2.
What are the key properties of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 215.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 62536508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).