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

• ChemBase ID: 307441
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1c(noc1CN)C1CCCCC1
• Canonical SMILES: NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C9H15N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h7H,1-6,10H2
• InChIKey: WQLPDVOLWMKLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1039837-72-3
• MDL Number: MFCD11125624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03799489
• LogD (pH = 7.4): 1.3974502
• Log P: 1.5800612
• Molar Refractivity: 50.3011 cm^3
• Polarizability: 19.058508 Å^3
• Polar Surface Area: 64.94 Å^2