(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methanamine

• ChemBase ID: 33442
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1c(onc1CN)C1CCCCC1
• Canonical SMILES: NCc1noc(n1)C1CCCCC1
• InChI: InChI=1S/C9H15N3O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h7H,1-6,10H2
• InChIKey: POFAHYUTBXLOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyclohexyl-1,2,4-oxadiazol-3-yl)methanamine
• IUPAC Traditional name: (5-cyclohexyl-1,2,4-oxadiazol-3-yl)methanamine
• Synonyms: (5-Cyclohexyl-1,2,4-oxadiazol-3-yl)methylamine

Database IDs

• MDL Number: MFCD11584251
• PubChem SID: 160996749
• PubChem CID: 17604998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37189373
• LogD (pH = 7.4): 1.2420843
• Log P: 1.5800612
• Molar Refractivity: 50.3011 cm^3
• Polarizability: 19.058867 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false