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

C12H14ClN3O — CID 75480839

IUPAC4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
SMILESCl.Nc1ccc(Cc2nc(C3CC3)no2)cc1
InChIInChI=1S/C12H13N3O.ClH/c13-10-5-1-8(2-6-10)7-11-14-12(15-16-11)9-3-4-9;/h1-2,5-6,9H,3-4,7,13H2;1H
InChIKeyKUEFSJRFXTYOKE-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.54
Rot. Bonds3

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

4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride (PubChem CID 75480839) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
PubChem CID75480839
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
SMILESCl.Nc1ccc(Cc2nc(C3CC3)no2)cc1
InChIInChI=1S/C12H13N3O.ClH/c13-10-5-1-8(2-6-10)7-11-14-12(15-16-11)9-3-4-9;/h1-2,5-6,9H,3-4,7,13H2;1H
InChIKeyKUEFSJRFXTYOKE-UHFFFAOYSA-N
XLogP2.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The IUPAC name of 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride (CID 75480839) is 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The canonical SMILES for 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride is Cl.Nc1ccc(Cc2nc(C3CC3)no2)cc1.
What is the InChIKey of 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The InChIKey is KUEFSJRFXTYOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.ClH/c13-10-5-1-8(2-6-10)7-11-14-12(15-16-11)9-3-4-9;/h1-2,5-6,9H,3-4,7,13H2;1H.
What are the key properties of 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride has a molecular weight of 251.72 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride is sourced from PubChem (CID 75480839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).