3-methyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

• ChemBase ID: 248861
• Molecular Formular: C12H21N3O2
• Molecular Mass: 239.31404
• Monoisotopic Mass: 239.16337693
• SMILES: n1c(onc1CC1OCCC1)C(CC(C)C)N
• Canonical SMILES: CC(CC(c1onc(n1)CC1CCCO1)N)C
• InChI: InChI=1S/C12H21N3O2/c1-8(2)6-10(13)12-14-11(15-17-12)7-9-4-3-5-16-9/h8-10H,3-7,13H2,1-2H3
• InChIKey: LEODQDVYUSOAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
• IUPAC Traditional name: 3-methyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
• Synonyms: 3-methyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

Database IDs

• MDL Number: MFCD11120400
• PubChem SID: 164304771
• PubChem CID: 43102506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15234193
• LogD (pH = 7.4): 1.438452
• Log P: 1.7470157
• Molar Refractivity: 65.6304 cm^3
• Polarizability: 25.281622 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.453

Product Information

• Purity: 95%