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

C12H13N3O — CID 82471262

IUPAC2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESNc1ccccc1Cc1nnc(C2CC2)o1
InChIInChI=1S/C12H13N3O/c13-10-4-2-1-3-9(10)7-11-14-15-12(16-11)8-5-6-8/h1-4,8H,5-7,13H2
InChIKeyYNDJLAKKZBPITN-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.12
Rot. Bonds3

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

2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 82471262) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID82471262
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESNc1ccccc1Cc1nnc(C2CC2)o1
InChIInChI=1S/C12H13N3O/c13-10-4-2-1-3-9(10)7-11-14-15-12(16-11)8-5-6-8/h1-4,8H,5-7,13H2
InChIKeyYNDJLAKKZBPITN-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 82471262) is 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Nc1ccccc1Cc1nnc(C2CC2)o1.
What is the InChIKey of 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is YNDJLAKKZBPITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-10-4-2-1-3-9(10)7-11-14-15-12(16-11)8-5-6-8/h1-4,8H,5-7,13H2.
What are the key properties of 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-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-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 82471262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).