1-(4,5-dihydro-1,2-oxazol-3-yl)-2-methylbutan-1-amine

• ChemBase ID: 282250
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1=C(C(N)C(CC)C)CCO1
• Canonical SMILES: CC(C(C1=NOCC1)N)CC
• InChI: InChI=1S/C8H16N2O/c1-3-6(2)8(9)7-4-5-11-10-7/h6,8H,3-5,9H2,1-2H3
• InChIKey: VUYBPOBWFNPQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dihydro-1,2-oxazol-3-yl)-2-methylbutan-1-amine
• IUPAC Traditional name: 1-(4,5-dihydro-1,2-oxazol-3-yl)-2-methylbutan-1-amine
• Synonyms: 1-(4,5-dihydro-1,2-oxazol-3-yl)-2-methylbutan-1-amine

Database IDs

• MDL Number: MFCD17480525
• PubChem SID: 180667781
• PubChem CID: 50987818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.536237
• LogD (pH = 7.4): -0.3450403
• Log P: 1.4087603
• Molar Refractivity: 44.0893 cm^3
• Polarizability: 17.680605 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%