[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 307029
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1=C(CC(O1)CN)C(C)C
• Canonical SMILES: NCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C7H14N2O/c1-5(2)7-3-6(4-8)10-9-7/h5-6H,3-4,8H2,1-2H3
• InChIKey: YGWFIJQFVZPVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: (3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine
• Synonyms: 1-(3-isopropyl-4,5-dihydro-5-isoxazolyl)methanamine

Database IDs

• CAS Number: 1083300-01-9
• MDL Number: MFCD11215430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0110047
• LogD (pH = 7.4): -0.83241063
• Log P: 0.9383675
• Molar Refractivity: 39.4605 cm^3
• Polarizability: 15.840032 Å^3
• Polar Surface Area: 47.61 Å^2